4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid

C32H53NO3 — CID 162865010

IUPAC4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
SMILESCCCCCCC=CCCCCC(CCN)C(CC1(c2ccccc2)CCCC1)C(C(=O)O)C(C)O
InChIInChI=1S/C32H53NO3/c1-3-4-5-6-7-8-9-10-11-13-18-27(21-24-33)29(30(26(2)34)31(35)36)25-32(22-16-17-23-32)28-19-14-12-15-20-28/h8-9,12,14-15,19-20,26-27,29-30,34H,3-7,10-11,13,16-18,21-25,33H2,1-2H3,(H,35,36)
InChIKeyDBVWVYJTXUHIGU-UHFFFAOYSA-N
MW499.78 g/mol
LogP7.64
Rot. Bonds19

About 4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid

4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid (PubChem CID 162865010) has the molecular formula C32H53NO3 and a molecular weight of 499.78 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
PubChem CID162865010
Molecular FormulaC32H53NO3
Molecular Weight499.78 g/mol
Exact Mass499.40
IUPAC Name4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
SMILESCCCCCCC=CCCCCC(CCN)C(CC1(c2ccccc2)CCCC1)C(C(=O)O)C(C)O
InChIInChI=1S/C32H53NO3/c1-3-4-5-6-7-8-9-10-11-13-18-27(21-24-33)29(30(26(2)34)31(35)36)25-32(22-16-17-23-32)28-19-14-12-15-20-28/h8-9,12,14-15,19-20,26-27,29-30,34H,3-7,10-11,13,16-18,21-25,33H2,1-2H3,(H,35,36)
InChIKeyDBVWVYJTXUHIGU-UHFFFAOYSA-N
XLogP7.64
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,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
(Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 163094085
(2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid
CID 162804495
(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)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
1-(1-phenylcyclohexyl)octan-1-amine
CID 63417810

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The IUPAC name of 4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid (CID 162865010) is 4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid.
What is the SMILES notation for 4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The canonical SMILES for 4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid is CCCCCCC=CCCCCC(CCN)C(CC1(c2ccccc2)CCCC1)C(C(=O)O)C(C)O.
What is the InChIKey of 4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The InChIKey is DBVWVYJTXUHIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO3/c1-3-4-5-6-7-8-9-10-11-13-18-27(21-24-33)29(30(26(2)34)31(35)36)25-32(22-16-17-23-32)28-19-14-12-15-20-28/h8-9,12,14-15,19-20,26-27,29-30,34H,3-7,10-11,13,16-18,21-25,33H2,1-2H3,(H,35,36).
What are the key properties of 4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid has a molecular weight of 499.78 g/mol, XLogP of 7.64, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid is sourced from PubChem (CID 162865010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).