13-amino-12-hydroxyoctadec-9-enoic acid

C18H35NO3 — CID 91250953

IUPAC13-amino-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC(N)C(O)CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H35NO3/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,20H,2-7,9-10,12-15,19H2,1H3,(H,21,22)
InChIKeyBXPMJPDNAMTFRS-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.02
Rot. Bonds15

About 13-amino-12-hydroxyoctadec-9-enoic acid

13-amino-12-hydroxyoctadec-9-enoic acid (PubChem CID 91250953) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is 13-amino-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name13-amino-12-hydroxyoctadec-9-enoic acid
PubChem CID91250953
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name13-amino-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC(N)C(O)CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H35NO3/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,20H,2-7,9-10,12-15,19H2,1H3,(H,21,22)
InChIKeyBXPMJPDNAMTFRS-UHFFFAOYSA-N
XLogP4.02
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.02
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)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635
4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate
CID 10233599
(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
CID 175884069
CID 175884069

Frequently Asked Questions

What is the IUPAC name of 13-amino-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of 13-amino-12-hydroxyoctadec-9-enoic acid (CID 91250953) is 13-amino-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for 13-amino-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for 13-amino-12-hydroxyoctadec-9-enoic acid is CCCCCC(N)C(O)CC=CCCCCCCCC(=O)O.
What is the InChIKey of 13-amino-12-hydroxyoctadec-9-enoic acid?
The InChIKey is BXPMJPDNAMTFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,20H,2-7,9-10,12-15,19H2,1H3,(H,21,22).
What are the key properties of 13-amino-12-hydroxyoctadec-9-enoic acid?
13-amino-12-hydroxyoctadec-9-enoic acid has a molecular weight of 313.48 g/mol, XLogP of 4.02, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 91250953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).