[2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate

C49H60O12 — CID 155156566

IUPAC[2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
SMILESC=C(C)C(=O)OCc1cc(CCCOc2ccc(CCCCCC)cc2)ccc1-c1ccc(OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C)cc1
InChIInChI=1S/C49H60O12/c1-8-9-10-11-13-38-15-20-42(21-16-38)56-25-12-14-39-17-24-44(41(28-39)29-57-47(54)34(2)3)40-18-22-43(23-19-40)58-30-49(33-61-48(55)35(4)5,31-59-45(52)26-36(6)50)32-60-46(53)27-37(7)51/h15-24,28H,2,4,8-14,25-27,29-33H2,1,3,5-7H3
InChIKeyTWMHFHISKSMHOD-UHFFFAOYSA-N
MW841.01 g/mol
LogP8.64
Rot. Bonds28

About [2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate

[2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate (PubChem CID 155156566) has the molecular formula C49H60O12 and a molecular weight of 841.01 g/mol. Its IUPAC name is [2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
PubChem CID155156566
Molecular FormulaC49H60O12
Molecular Weight841.01 g/mol
Exact Mass840.41
IUPAC Name[2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
SMILESC=C(C)C(=O)OCc1cc(CCCOc2ccc(CCCCCC)cc2)ccc1-c1ccc(OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C)cc1
InChIInChI=1S/C49H60O12/c1-8-9-10-11-13-38-15-20-42(21-16-38)56-25-12-14-39-17-24-44(41(28-39)29-57-47(54)34(2)3)40-18-22-43(23-19-40)58-30-49(33-61-48(55)35(4)5,31-59-45(52)26-36(6)50)32-60-46(53)27-37(7)51/h15-24,28H,2,4,8-14,25-27,29-33H2,1,3,5-7H3
InChIKeyTWMHFHISKSMHOD-UHFFFAOYSA-N
XLogP8.64
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.01
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 155156142
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
CID 155156624
4-O-[2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
CID 155156561
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate
CID 170291208
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 158435911
3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate
CID 155156548
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193104
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate
CID 155156426
3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155156799

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The IUPAC name of [2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate (CID 155156566) is [2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate.
What is the SMILES notation for [2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The canonical SMILES for [2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate is C=C(C)C(=O)OCc1cc(CCCOc2ccc(CCCCCC)cc2)ccc1-c1ccc(OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C)cc1.
What is the InChIKey of [2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The InChIKey is TWMHFHISKSMHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60O12/c1-8-9-10-11-13-38-15-20-42(21-16-38)56-25-12-14-39-17-24-44(41(28-39)29-57-47(54)34(2)3)40-18-22-43(23-19-40)58-30-49(33-61-48(55)35(4)5,31-59-45(52)26-36(6)50)32-60-46(53)27-37(7)51/h15-24,28H,2,4,8-14,25-27,29-33H2,1,3,5-7H3.
What are the key properties of [2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
[2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate has a molecular weight of 841.01 g/mol, XLogP of 8.64, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate is sourced from PubChem (CID 155156566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).