(Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid

C28H44O2 — CID 163094085

IUPAC(Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
SMILESCCCCCC/C=C\CCCCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1
InChIInChI=1S/C28H44O2/c1-2-3-4-5-6-7-8-9-10-11-13-18-25(23-27(29)30)24-28(21-16-17-22-28)26-19-14-12-15-20-26/h7-8,12,14-15,19-20,25H,2-6,9-11,13,16-18,21-24H2,1H3,(H,29,30)/b8-7-/t25-/m1/s1
InChIKeyOTBMLOFKTFBJOH-CNXHMKESSA-N
MW412.66 g/mol
LogP8.46
Rot. Bonds16

About (Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid

(Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid (PubChem CID 163094085) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is (Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid.

Molecular Properties

Compound Name(Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
PubChem CID163094085
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name(Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
SMILESCCCCCC/C=C\CCCCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1
InChIInChI=1S/C28H44O2/c1-2-3-4-5-6-7-8-9-10-11-13-18-25(23-27(29)30)24-28(21-16-17-22-28)26-19-14-12-15-20-26/h7-8,12,14-15,19-20,25H,2-6,9-11,13,16-18,21-24H2,1H3,(H,29,30)/b8-7-/t25-/m1/s1
InChIKeyOTBMLOFKTFBJOH-CNXHMKESSA-N
XLogP8.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162829943
(3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162824506
(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid
CID 163103153
(Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid
CID 162909141
4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162865010
4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid
CID 162811390
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
(Z)-3-hex-5-enyldodec-5-enoic acid
CID 88654309
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The IUPAC name of (Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid (CID 163094085) is (Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid.
What is the SMILES notation for (Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The canonical SMILES for (Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid is CCCCCC/C=C\CCCCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1.
What is the InChIKey of (Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The InChIKey is OTBMLOFKTFBJOH-CNXHMKESSA-N. The full InChI is InChI=1S/C28H44O2/c1-2-3-4-5-6-7-8-9-10-11-13-18-25(23-27(29)30)24-28(21-16-17-22-28)26-19-14-12-15-20-26/h7-8,12,14-15,19-20,25H,2-6,9-11,13,16-18,21-24H2,1H3,(H,29,30)/b8-7-/t25-/m1/s1.
What are the key properties of (Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
(Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid has a molecular weight of 412.66 g/mol, XLogP of 8.46, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid is sourced from PubChem (CID 163094085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).