2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid

C30H49NO4 — CID 163085604

IUPAC2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid
SMILESCCCCCC(O)C=CCCCC1CCC(Cc2ccccc2)C(C(C(=O)O)C(C)O)C1CCN
InChIInChI=1S/C30H49NO4/c1-3-4-7-15-26(33)16-11-6-10-14-24-17-18-25(21-23-12-8-5-9-13-23)29(27(24)19-20-31)28(22(2)32)30(34)35/h5,8-9,11-13,16,22,24-29,32-33H,3-4,6-7,10,14-15,17-21,31H2,1-2H3,(H,34,35)
InChIKeyMQYCSIAKLWQYQP-UHFFFAOYSA-N
MW487.73 g/mol
LogP5.59
Rot. Bonds16

About 2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid

2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid (PubChem CID 163085604) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid
PubChem CID163085604
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC Name2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid
SMILESCCCCCC(O)C=CCCCC1CCC(Cc2ccccc2)C(C(C(=O)O)C(C)O)C1CCN
InChIInChI=1S/C30H49NO4/c1-3-4-7-15-26(33)16-11-6-10-14-24-17-18-25(21-23-12-8-5-9-13-23)29(27(24)19-20-31)28(22(2)32)30(34)35/h5,8-9,11-13,16,22,24-29,32-33H,3-4,6-7,10,14-15,17-21,31H2,1-2H3,(H,34,35)
InChIKeyMQYCSIAKLWQYQP-UHFFFAOYSA-N
XLogP5.59
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

6-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxyoct-4-enyl)cyclopentyl]hexanoic acid
CID 54051567
henicos-7-en-6-ol
CID 91409967
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
2-[2-(9-hydroxytetradeca-5,7-dienyl)-4-propan-2-ylcyclohexyl]acetic acid
CID 162955495
(2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid
CID 162850702
(E)-7-[(2R,3R)-3-benzyloxiran-2-yl]hept-3-en-2-ol
CID 162415511
(E)-7-(3-benzyloxiran-2-yl)hept-3-en-2-ol
CID 102582412
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
CID 102068269
(2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid
CID 162805502
2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid
CID 163160078

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid?
The IUPAC name of 2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid (CID 163085604) is 2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid is CCCCCC(O)C=CCCCC1CCC(Cc2ccccc2)C(C(C(=O)O)C(C)O)C1CCN.
What is the InChIKey of 2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid?
The InChIKey is MQYCSIAKLWQYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO4/c1-3-4-7-15-26(33)16-11-6-10-14-24-17-18-25(21-23-12-8-5-9-13-23)29(27(24)19-20-31)28(22(2)32)30(34)35/h5,8-9,11-13,16,22,24-29,32-33H,3-4,6-7,10,14-15,17-21,31H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid?
2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid has a molecular weight of 487.73 g/mol, XLogP of 5.59, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 163085604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).