(3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid

C28H44O3 — CID 162824506

IUPAC(3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
SMILESCCCCC[C@@H](O)C=CCCCCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1
InChIInChI=1S/C28H44O3/c1-2-3-8-18-26(29)19-12-6-4-5-9-15-24(22-27(30)31)23-28(20-13-14-21-28)25-16-10-7-11-17-25/h7,10-12,16-17,19,24,26,29H,2-6,8-9,13-15,18,20-23H2,1H3,(H,30,31)/t24-,26-/m1/s1
InChIKeyOAOCEVAYSWPAAE-AOYPEHQESA-N
MW428.66 g/mol
LogP7.43
Rot. Bonds16

About (3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid

(3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid (PubChem CID 162824506) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid.

Molecular Properties

Compound Name(3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
PubChem CID162824506
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name(3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
SMILESCCCCC[C@@H](O)C=CCCCCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1
InChIInChI=1S/C28H44O3/c1-2-3-8-18-26(29)19-12-6-4-5-9-15-24(22-27(30)31)23-28(20-13-14-21-28)25-16-10-7-11-17-25/h7,10-12,16-17,19,24,26,29H,2-6,8-9,13-15,18,20-23H2,1H3,(H,30,31)/t24-,26-/m1/s1
InChIKeyOAOCEVAYSWPAAE-AOYPEHQESA-N
XLogP7.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.43
H-Bond Donors ≤ 52
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

(Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 163094085
(Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162829943
(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid
CID 163103153
4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162865010
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid
CID 162909141
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
CID 102068269
henicos-7-en-6-ol
CID 91409967
(Z)-11-hydroxyoctadec-9-enoate
CID 171037416
(E)-octadec-6-ene-1,8-diol
CID 10265918

Frequently Asked Questions

What is the IUPAC name of (3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The IUPAC name of (3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid (CID 162824506) is (3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid.
What is the SMILES notation for (3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The canonical SMILES for (3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid is CCCCC[C@@H](O)C=CCCCCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1.
What is the InChIKey of (3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The InChIKey is OAOCEVAYSWPAAE-AOYPEHQESA-N. The full InChI is InChI=1S/C28H44O3/c1-2-3-8-18-26(29)19-12-6-4-5-9-15-24(22-27(30)31)23-28(20-13-14-21-28)25-16-10-7-11-17-25/h7,10-12,16-17,19,24,26,29H,2-6,8-9,13-15,18,20-23H2,1H3,(H,30,31)/t24-,26-/m1/s1.
What are the key properties of (3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
(3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid has a molecular weight of 428.66 g/mol, XLogP of 7.43, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid is sourced from PubChem (CID 162824506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).