(3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol

C18H35NO — CID 162411586

IUPAC(3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCC[C@H](N)CCO
InChIInChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)16-17-20/h6-7,9-10,18,20H,2-5,8,11-17,19H2,1H3/b7-6-,10-9-/t18-/m0/s1
InChIKeyCAAPEQJACDKLKU-RKRHOQAZSA-N
MW281.48 g/mol
LogP4.73
Rot. Bonds14

About (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol

(3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol (PubChem CID 162411586) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol.

Molecular Properties

Compound Name(3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol
PubChem CID162411586
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name(3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCC[C@H](N)CCO
InChIInChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)16-17-20/h6-7,9-10,18,20H,2-5,8,11-17,19H2,1H3/b7-6-,10-9-/t18-/m0/s1
InChIKeyCAAPEQJACDKLKU-RKRHOQAZSA-N
XLogP4.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.73
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 (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol with MolForge

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Related Compounds

Clavaminol B
CID 44424869
Xetoaminol A
CID 14756402
Leucettamol A
CID 9984898
Dehydrophytosphingosine (not validated, isomer of 1677)
CID 14757419
(Z,2R,3R)-2-aminotetradec-7-ene-1,3-diol
CID 10562206
(2R,3S,5Z,8Z,11Z,14Z,17Z,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol
CID 44570361
Dehydrophytosphingosine
CID 14757418
(9z)-2-Amino-docos-9-ene-1,3,13,14-tetraol
CID 129850883
(2R,3S,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol
CID 192514
Leucettamine A (lipid)
CID 6443693
(2S,3R,11E)-2-aminotetradeca-11,13-dien-3-ol
CID 14756406
(Z,2R,3R)-2-aminohenicos-12-ene-1,3-diol
CID 146311960

Frequently Asked Questions

What is the IUPAC name of (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol?
The IUPAC name of (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol (CID 162411586) is (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol.
What is the SMILES notation for (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol?
The canonical SMILES for (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol is CCCCC/C=C\C/C=C\CCCCC[C@H](N)CCO.
What is the InChIKey of (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol?
The InChIKey is CAAPEQJACDKLKU-RKRHOQAZSA-N. The full InChI is InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)16-17-20/h6-7,9-10,18,20H,2-5,8,11-17,19H2,1H3/b7-6-,10-9-/t18-/m0/s1.
What are the key properties of (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol?
(3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol has a molecular weight of 281.48 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol is sourced from PubChem (CID 162411586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).