(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid

C31H50O3 — CID 163103153

IUPAC(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid
SMILESCCCCCC/C=C\CCCCC[C@H](CC1(c2ccccc2)CCCCC1)[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C31H50O3/c1-3-4-5-6-7-8-9-10-11-12-15-20-27(29(26(2)32)30(33)34)25-31(23-18-14-19-24-31)28-21-16-13-17-22-28/h8-9,13,16-17,21-22,26-27,29,32H,3-7,10-12,14-15,18-20,23-25H2,1-2H3,(H,33,34)/b9-8-/t26-,27+,29+/m0/s1
InChIKeyBWVOVISWNFSMBG-SPEVCABTSA-N
MW470.74 g/mol
LogP8.45
Rot. Bonds17

About (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid

(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid (PubChem CID 163103153) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid.

Molecular Properties

Compound Name(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid
PubChem CID163103153
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid
SMILESCCCCCC/C=C\CCCCC[C@H](CC1(c2ccccc2)CCCCC1)[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C31H50O3/c1-3-4-5-6-7-8-9-10-11-12-15-20-27(29(26(2)32)30(33)34)25-31(23-18-14-19-24-31)28-21-16-13-17-22-28/h8-9,13,16-17,21-22,26-27,29,32H,3-7,10-12,14-15,18-20,23-25H2,1-2H3,(H,33,34)/b9-8-/t26-,27+,29+/m0/s1
InChIKeyBWVOVISWNFSMBG-SPEVCABTSA-N
XLogP8.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.45
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'}

Analyze (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid with MolForge

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Related Compounds

4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162865010
(Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 163094085
(3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162824506
(Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162829943
(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)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid
CID 162811390
(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
1-(1-phenylcyclohexyl)octan-1-amine
CID 63417810

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid?
The IUPAC name of (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid (CID 163103153) is (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid.
What is the SMILES notation for (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid?
The canonical SMILES for (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid is CCCCCC/C=C\CCCCC[C@H](CC1(c2ccccc2)CCCCC1)[C@H](C(=O)O)[C@H](C)O.
What is the InChIKey of (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid?
The InChIKey is BWVOVISWNFSMBG-SPEVCABTSA-N. The full InChI is InChI=1S/C31H50O3/c1-3-4-5-6-7-8-9-10-11-12-15-20-27(29(26(2)32)30(33)34)25-31(23-18-14-19-24-31)28-21-16-13-17-22-28/h8-9,13,16-17,21-22,26-27,29,32H,3-7,10-12,14-15,18-20,23-25H2,1-2H3,(H,33,34)/b9-8-/t26-,27+,29+/m0/s1.
What are the key properties of (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid?
(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid has a molecular weight of 470.74 g/mol, XLogP of 8.45, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid is sourced from PubChem (CID 163103153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).