4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid

C34H38O4 — CID 57137592

IUPAC4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid
SMILESCC(C)=CCCC(C)=CCC(C(=O)OC(CC(C(=O)O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38O4/c1-25(2)14-13-15-26(3)22-23-30(27-16-7-4-8-17-27)34(37)38-32(29-20-11-6-12-21-29)24-31(33(35)36)28-18-9-5-10-19-28/h4-12,14,16-22,30-32H,13,15,23-24H2,1-3H3,(H,35,36)
InChIKeyKRYDFKMUNIWSNU-UHFFFAOYSA-N
MW510.67 g/mol
LogP8.40
Rot. Bonds13

About 4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid

4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid (PubChem CID 57137592) has the molecular formula C34H38O4 and a molecular weight of 510.67 g/mol. Its IUPAC name is 4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid.

Molecular Properties

Compound Name4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid
PubChem CID57137592
Molecular FormulaC34H38O4
Molecular Weight510.67 g/mol
Exact Mass510.28
IUPAC Name4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid
SMILESCC(C)=CCCC(C)=CCC(C(=O)OC(CC(C(=O)O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38O4/c1-25(2)14-13-15-26(3)22-23-30(27-16-7-4-8-17-27)34(37)38-32(29-20-11-6-12-21-29)24-31(33(35)36)28-18-9-5-10-19-28/h4-12,14,16-22,30-32H,13,15,23-24H2,1-3H3,(H,35,36)
InChIKeyKRYDFKMUNIWSNU-UHFFFAOYSA-N
XLogP8.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoic acid
CID 10518482
(2R)-5-methyl-2-phenylhex-4-enoic acid
CID 71722760
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
(8E)-9,13-dimethyl-4,6-diphenyltetradeca-8,12-dien-1-ol
CID 153444054
4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid
CID 149080973
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-2-phenylacetate
CID 45114266
[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate
CID 11058683
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272

Frequently Asked Questions

What is the IUPAC name of 4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid?
The IUPAC name of 4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid (CID 57137592) is 4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid.
What is the SMILES notation for 4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid?
The canonical SMILES for 4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid is CC(C)=CCCC(C)=CCC(C(=O)OC(CC(C(=O)O)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid?
The InChIKey is KRYDFKMUNIWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O4/c1-25(2)14-13-15-26(3)22-23-30(27-16-7-4-8-17-27)34(37)38-32(29-20-11-6-12-21-29)24-31(33(35)36)28-18-9-5-10-19-28/h4-12,14,16-22,30-32H,13,15,23-24H2,1-3H3,(H,35,36).
What are the key properties of 4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid?
4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid has a molecular weight of 510.67 g/mol, XLogP of 8.40, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid is sourced from PubChem (CID 57137592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).