(E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid

C34H46O4 — CID 101375633

IUPAC(E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid
SMILESCCCCCc1ccc(-c2ccc(CCCCCCCCCC/C=C/C(=C/C(=O)OC)C(=O)O)cc2)cc1
InChIInChI=1S/C34H46O4/c1-3-4-13-16-28-19-23-30(24-20-28)31-25-21-29(22-26-31)17-14-11-9-7-5-6-8-10-12-15-18-32(34(36)37)27-33(35)38-2/h15,18-27H,3-14,16-17H2,1-2H3,(H,36,37)/b18-15+,32-27-
InChIKeyGBMFFSZESPGJCB-RTYGAEGISA-N
MW518.74 g/mol
LogP8.88
Rot. Bonds19

About (E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid

(E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid (PubChem CID 101375633) has the molecular formula C34H46O4 and a molecular weight of 518.74 g/mol. Its IUPAC name is (E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid.

Molecular Properties

Compound Name(E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid
PubChem CID101375633
Molecular FormulaC34H46O4
Molecular Weight518.74 g/mol
Exact Mass518.34
IUPAC Name(E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid
SMILESCCCCCc1ccc(-c2ccc(CCCCCCCCCC/C=C/C(=C/C(=O)OC)C(=O)O)cc2)cc1
InChIInChI=1S/C34H46O4/c1-3-4-13-16-28-19-23-30(24-20-28)31-25-21-29(22-26-31)17-14-11-9-7-5-6-8-10-12-15-18-32(34(36)37)27-33(35)38-2/h15,18-27H,3-14,16-17H2,1-2H3,(H,36,37)/b18-15+,32-27-
InChIKeyGBMFFSZESPGJCB-RTYGAEGISA-N
XLogP8.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
N-(4-tetradecylphenyl)undec-2-enamide
CID 167433428
N-(4-octylphenyl)undec-2-enamide
CID 167433429
(Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid
CID 139786874
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
4-(4-dodecylphenyl)benzoic acid
CID 3092136
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
1-decyl-4-hex-5-enylbenzene
CID 91529966

Frequently Asked Questions

What is the IUPAC name of (E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid?
The IUPAC name of (E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid (CID 101375633) is (E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid.
What is the SMILES notation for (E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid?
The canonical SMILES for (E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid is CCCCCc1ccc(-c2ccc(CCCCCCCCCC/C=C/C(=C/C(=O)OC)C(=O)O)cc2)cc1.
What is the InChIKey of (E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid?
The InChIKey is GBMFFSZESPGJCB-RTYGAEGISA-N. The full InChI is InChI=1S/C34H46O4/c1-3-4-13-16-28-19-23-30(24-20-28)31-25-21-29(22-26-31)17-14-11-9-7-5-6-8-10-12-15-18-32(34(36)37)27-33(35)38-2/h15,18-27H,3-14,16-17H2,1-2H3,(H,36,37)/b18-15+,32-27-.
What are the key properties of (E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid?
(E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid has a molecular weight of 518.74 g/mol, XLogP of 8.88, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-2-(2-methoxy-2-oxoethylidene)-14-[4-(4-pentylphenyl)phenyl]tetradec-3-enoic acid is sourced from PubChem (CID 101375633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).