1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate

C72H104O14 — CID 165106443

IUPAC1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate
SMILESCCC(CC(CC(C)C(=O)OCC(O)COc1ccccc1)C(=O)OCCOC)c1ccccc1.CCCCOC(=O)C(CC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)CC(CC)c1ccccc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C30H44O5.C28H38O7.C14H22O2/c1-4-6-12-34-28(32)26(15-24(5-2)25-10-8-7-9-11-25)13-21(3)27(31)35-30-18-22-14-23(19-30)17-29(33,16-22)20-30;1-4-22(23-11-7-5-8-12-23)18-24(28(31)33-16-15-32-3)17-21(2)27(30)35-20-25(29)19-34-26-13-9-6-10-14-26;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2/h7-11,21-24,26,33H,4-6,12-20H2,1-3H3;5-14,21-22,24-25,29H,4,15-20H2,1-3H3;7-12H,5-6H2,1-4H3
InChIKeyZFCPOGKUOXBGLD-UHFFFAOYSA-N
MW1193.61 g/mol
LogP14.53
Rot. Bonds34

About 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate (PubChem CID 165106443) has the molecular formula C72H104O14 and a molecular weight of 1193.61 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate
PubChem CID165106443
Molecular FormulaC72H104O14
Molecular Weight1193.61 g/mol
Exact Mass1192.74
IUPAC Name1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate
SMILESCCC(CC(CC(C)C(=O)OCC(O)COc1ccccc1)C(=O)OCCOC)c1ccccc1.CCCCOC(=O)C(CC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)CC(CC)c1ccccc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C30H44O5.C28H38O7.C14H22O2/c1-4-6-12-34-28(32)26(15-24(5-2)25-10-8-7-9-11-25)13-21(3)27(31)35-30-18-22-14-23(19-30)17-29(33,16-22)20-30;1-4-22(23-11-7-5-8-12-23)18-24(28(31)33-16-15-32-3)17-21(2)27(30)35-20-25(29)19-34-26-13-9-6-10-14-26;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2/h7-11,21-24,26,33H,4-6,12-20H2,1-3H3;5-14,21-22,24-25,29H,4,15-20H2,1-3H3;7-12H,5-6H2,1-4H3
InChIKeyZFCPOGKUOXBGLD-UHFFFAOYSA-N
XLogP14.53
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.61
LogP ≤ 514.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate with MolForge

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Related Compounds

1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate
CID 164793546
1-O-(anthracen-9-ylmethyl) 5-O-butyl 2-ethyl-2,4-dimethylpentanedioate;5-O-(anthracen-9-ylmethyl) 3-O-butyl 1-O-(2-hydroxyethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;(4-butan-2-ylphenyl) acetate;1-O-[2-(butylcarbamoyloxy)ethyl] 5-O-(2-hydroxyethyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-butyl 5-O-(2-hydroxyethyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;2-hydroxyethyl 4-(4-acetyloxyphenyl)-2-methyl-6-phenyloctanoate;(2-hydroxy-3-phenoxypropyl) 4-(4-acetyloxyphenyl)-2-methyl-6-phenyloctanoate
CID 164986656
2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
CID 123587684
2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate
CID 91138259
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;1-[(4-butan-2-ylphenoxy)methoxy]adamantane;1-[(4-butan-2-ylphenoxy)methoxymethyl]adamantane
CID 161104245
4-butan-2-ylbenzenesulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;3,3,3-trifluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 157369075
1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene
CID 89342263

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate?
The IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate (CID 165106443) is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate.
What is the SMILES notation for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate?
The canonical SMILES for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate is CCC(CC(CC(C)C(=O)OCC(O)COc1ccccc1)C(=O)OCCOC)c1ccccc1.CCCCOC(=O)C(CC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)CC(CC)c1ccccc1.CCOC(C)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate?
The InChIKey is ZFCPOGKUOXBGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O5.C28H38O7.C14H22O2/c1-4-6-12-34-28(32)26(15-24(5-2)25-10-8-7-9-11-25)13-21(3)27(31)35-30-18-22-14-23(19-30)17-29(33,16-22)20-30;1-4-22(23-11-7-5-8-12-23)18-24(28(31)33-16-15-32-3)17-21(2)27(30)35-20-25(29)19-34-26-13-9-6-10-14-26;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2/h7-11,21-24,26,33H,4-6,12-20H2,1-3H3;5-14,21-22,24-25,29H,4,15-20H2,1-3H3;7-12H,5-6H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate?
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate has a molecular weight of 1193.61 g/mol, XLogP of 14.53, 34 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate is sourced from PubChem (CID 165106443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).