3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid

C27H40O4 — CID 162998975

IUPAC3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
SMILESC[C@H](C=O)CCCCC[C@H](CCCC1(C=CC(=O)O)CCCC1)Cc1ccc(O)cc1
InChIInChI=1S/C27H40O4/c1-22(21-28)8-3-2-4-9-23(20-24-11-13-25(29)14-12-24)10-7-18-27(16-5-6-17-27)19-15-26(30)31/h11-15,19,21-23,29H,2-10,16-18,20H2,1H3,(H,30,31)/t22-,23+/m0/s1
InChIKeyIKIWPRMRWPISCL-XZOQPEGZSA-N
MW428.61 g/mol
LogP6.71
Rot. Bonds15

About 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid

3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid (PubChem CID 162998975) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
PubChem CID162998975
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
SMILESC[C@H](C=O)CCCCC[C@H](CCCC1(C=CC(=O)O)CCCC1)Cc1ccc(O)cc1
InChIInChI=1S/C27H40O4/c1-22(21-28)8-3-2-4-9-23(20-24-11-13-25(29)14-12-24)10-7-18-27(16-5-6-17-27)19-15-26(30)31/h11-15,19,21-23,29H,2-10,16-18,20H2,1H3,(H,30,31)/t22-,23+/m0/s1
InChIKeyIKIWPRMRWPISCL-XZOQPEGZSA-N
XLogP6.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
CID 162841867
[1-carboxy-7-[(4-hydroxyphenyl)methyl]-13-methyl-14-oxotetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
CID 162794536
(E,4S,8R,11S,14R)-11-amino-8-[(4-hydroxyphenyl)methyl]-14-methyl-4-(methylaminomethyl)-15-oxopentadec-2-enoic acid
CID 163023268
4-(2-butyltetradecyl)phenol
CID 70630098
4-(2-butylheptyl)phenol
CID 118370129
1-[(4-hydroxyphenyl)methyl]cyclopentane-1-carbaldehyde
CID 130700503
14-methyl-15-oxopentadec-2-enoic acid
CID 163045646
2-amino-3-(4-hydroxyphenyl)-N-(1-methylcyclobutyl)propanamide
CID 114350759
methyl 2-(4,6-dimethyldodeca-2,4-dienoylamino)-3-(4-hydroxyphenyl)propanoate
CID 72772561
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
(E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid
CID 162985310
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid?
The IUPAC name of 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid (CID 162998975) is 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid?
The canonical SMILES for 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid is C[C@H](C=O)CCCCC[C@H](CCCC1(C=CC(=O)O)CCCC1)Cc1ccc(O)cc1.
What is the InChIKey of 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid?
The InChIKey is IKIWPRMRWPISCL-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H40O4/c1-22(21-28)8-3-2-4-9-23(20-24-11-13-25(29)14-12-24)10-7-18-27(16-5-6-17-27)19-15-26(30)31/h11-15,19,21-23,29H,2-10,16-18,20H2,1H3,(H,30,31)/t22-,23+/m0/s1.
What are the key properties of 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid?
3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid has a molecular weight of 428.61 g/mol, XLogP of 6.71, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4R,10S)-4-[(4-hydroxyphenyl)methyl]-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid is sourced from PubChem (CID 162998975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).