6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid

C39H50O3 — CID 91540744

IUPAC6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid
SMILESC=C(C)CC(C(=O)CCCCCc1ccccc1)c1ccc(-c2ccc(C(CCC)CCCCC(=O)O)cc2)cc1C
InChIInChI=1S/C39H50O3/c1-5-14-32(18-12-13-20-39(41)42)33-21-23-34(24-22-33)35-25-26-36(30(4)28-35)37(27-29(2)3)38(40)19-11-7-10-17-31-15-8-6-9-16-31/h6,8-9,15-16,21-26,28,32,37H,2,5,7,10-14,17-20,27H2,1,3-4H3,(H,41,42)
InChIKeyXLZLJRXGBGQJNA-UHFFFAOYSA-N
MW566.83 g/mol
LogP10.61
Rot. Bonds19

About 6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid

6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid (PubChem CID 91540744) has the molecular formula C39H50O3 and a molecular weight of 566.83 g/mol. Its IUPAC name is 6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid.

Molecular Properties

Compound Name6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid
PubChem CID91540744
Molecular FormulaC39H50O3
Molecular Weight566.83 g/mol
Exact Mass566.38
IUPAC Name6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid
SMILESC=C(C)CC(C(=O)CCCCCc1ccccc1)c1ccc(-c2ccc(C(CCC)CCCCC(=O)O)cc2)cc1C
InChIInChI=1S/C39H50O3/c1-5-14-32(18-12-13-20-39(41)42)33-21-23-34(24-22-33)35-25-26-36(30(4)28-35)37(27-29(2)3)38(40)19-11-7-10-17-31-15-8-6-9-16-31/h6,8-9,15-16,21-26,28,32,37H,2,5,7,10-14,17-20,27H2,1,3-4H3,(H,41,42)
InChIKeyXLZLJRXGBGQJNA-UHFFFAOYSA-N
XLogP10.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-carboxybutyl)phenyl]hexanoic acid
CID 139936644
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
barium(2+);bis(15-phenyloctadecanoate)
CID 101320098
15-phenylpentadecanoic acid
CID 2737151
2-(4-nonylphenyl)octanedioic acid
CID 139433835
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
4-phenyldodecanoic acid
CID 67722235
16-(2,4-dimethylphenyl)octadecanoic acid
CID 54024373
2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 151610990
9-(4-sulfophenyl)octadecanoic acid
CID 141320101

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid?
The IUPAC name of 6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid (CID 91540744) is 6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid.
What is the SMILES notation for 6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid?
The canonical SMILES for 6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid is C=C(C)CC(C(=O)CCCCCc1ccccc1)c1ccc(-c2ccc(C(CCC)CCCCC(=O)O)cc2)cc1C.
What is the InChIKey of 6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid?
The InChIKey is XLZLJRXGBGQJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O3/c1-5-14-32(18-12-13-20-39(41)42)33-21-23-34(24-22-33)35-25-26-36(30(4)28-35)37(27-29(2)3)38(40)19-11-7-10-17-31-15-8-6-9-16-31/h6,8-9,15-16,21-26,28,32,37H,2,5,7,10-14,17-20,27H2,1,3-4H3,(H,41,42).
What are the key properties of 6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid?
6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid has a molecular weight of 566.83 g/mol, XLogP of 10.61, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid is sourced from PubChem (CID 91540744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).