(E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride

C18H38ClNO — CID 45265153

IUPAC(E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride
SMILESCCCCCCCC/C=C/CCCCCC[C@H](N)CO.Cl
InChIInChI=1S/C18H37NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-20;/h9-10,18,20H,2-8,11-17,19H2,1H3;1H/b10-9+;/t18-;/m0./s1
InChIKeyMVUXXMXVIMBKCJ-RMDSBFCHSA-N
MW319.96 g/mol
LogP5.38
Rot. Bonds15

About (E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride

(E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride (PubChem CID 45265153) has the molecular formula C18H38ClNO and a molecular weight of 319.96 g/mol. Its IUPAC name is (E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride.

Molecular Properties

Compound Name(E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride
PubChem CID45265153
Molecular FormulaC18H38ClNO
Molecular Weight319.96 g/mol
Exact Mass319.26
IUPAC Name(E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride
SMILESCCCCCCCC/C=C/CCCCCC[C@H](N)CO.Cl
InChIInChI=1S/C18H37NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-20;/h9-10,18,20H,2-8,11-17,19H2,1H3;1H/b10-9+;/t18-;/m0./s1
InChIKeyMVUXXMXVIMBKCJ-RMDSBFCHSA-N
XLogP5.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.96
LogP ≤ 55.38
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'}

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Related Compounds

Halaminol B
CID 10013009
Halaminol A
CID 10059639
Clavaminol B
CID 44424869
Xestoaminol A
CID 14756402
Leucettamol A
CID 9984898
Xestoaminol B
CID 14756406
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
(2S,3R,14Z)-2-amino-14-octadecen-3-ol
CID 137700466

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride?
The IUPAC name of (E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride (CID 45265153) is (E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride.
What is the SMILES notation for (E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride?
The canonical SMILES for (E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride is CCCCCCCC/C=C/CCCCCC[C@H](N)CO.Cl.
What is the InChIKey of (E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride?
The InChIKey is MVUXXMXVIMBKCJ-RMDSBFCHSA-N. The full InChI is InChI=1S/C18H37NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-20;/h9-10,18,20H,2-8,11-17,19H2,1H3;1H/b10-9+;/t18-;/m0./s1.
What are the key properties of (E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride?
(E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride has a molecular weight of 319.96 g/mol, XLogP of 5.38, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-aminooctadec-9-en-1-ol;hydrochloride is sourced from PubChem (CID 45265153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).