2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene

C29H46O4 — CID 123587684

IUPAC2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
SMILESCCC(C)C(=O)OC1C2CC3CC(C2)CC1C3.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C15H24O2.C14H22O2/c1-3-9(2)15(16)17-14-12-5-10-4-11(7-12)8-13(14)6-10;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2/h9-14H,3-8H2,1-2H3;7-12H,5-6H2,1-4H3
InChIKeySAMAZEGAJAWANH-UHFFFAOYSA-N
MW458.68 g/mol
LogP7.36
Rot. Bonds9

About 2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene

2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene (PubChem CID 123587684) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is 2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene.

Molecular Properties

Compound Name2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
PubChem CID123587684
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
SMILESCCC(C)C(=O)OC1C2CC3CC(C2)CC1C3.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C15H24O2.C14H22O2/c1-3-9(2)15(16)17-14-12-5-10-4-11(7-12)8-13(14)6-10;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2/h9-14H,3-8H2,1-2H3;7-12H,5-6H2,1-4H3
InChIKeySAMAZEGAJAWANH-UHFFFAOYSA-N
XLogP7.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane
CID 118649878
1,3-bis(ethoxymethoxy)-2,2-bis(ethoxymethoxymethyl)propane;bis(4-butan-2-ylphenol);bis(2-[(4-butan-2-ylphenoxy)methoxy]adamantane)
CID 91438737
1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane
CID 89398620
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate
CID 118099525
4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91274644
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate
CID 159179051
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene?
The IUPAC name of 2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene (CID 123587684) is 2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene.
What is the SMILES notation for 2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene?
The canonical SMILES for 2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene is CCC(C)C(=O)OC1C2CC3CC(C2)CC1C3.CCOC(C)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene?
The InChIKey is SAMAZEGAJAWANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.C14H22O2/c1-3-9(2)15(16)17-14-12-5-10-4-11(7-12)8-13(14)6-10;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2/h9-14H,3-8H2,1-2H3;7-12H,5-6H2,1-4H3.
What are the key properties of 2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene?
2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene has a molecular weight of 458.68 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene is sourced from PubChem (CID 123587684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).