1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one

C19H34O3 — CID 91475536

IUPAC1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one
SMILESCCCCCCC=CCCCCCCCC(=O)C(O)C1CO1
InChIInChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19(21)18-16-22-18/h7-8,18-19,21H,2-6,9-16H2,1H3
InChIKeyPQADYXJUXVZKEN-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.57
Rot. Bonds15

About 1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one

1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one (PubChem CID 91475536) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one.

Molecular Properties

Compound Name1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one
PubChem CID91475536
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one
SMILESCCCCCCC=CCCCCCCCC(=O)C(O)C1CO1
InChIInChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19(21)18-16-22-18/h7-8,18-19,21H,2-6,9-16H2,1H3
InChIKeyPQADYXJUXVZKEN-UHFFFAOYSA-N
XLogP4.57
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
octadec-9-enoic acid;oxiran-2-ylmethanol
CID 173054254
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 175059476
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 175606175
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
(E)-triacont-15-ene-8,23-dione
CID 11849500
amino (Z)-octadec-9-enoate
CID 87082504

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one?
The IUPAC name of 1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one (CID 91475536) is 1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one.
What is the SMILES notation for 1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one?
The canonical SMILES for 1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one is CCCCCCC=CCCCCCCCC(=O)C(O)C1CO1.
What is the InChIKey of 1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one?
The InChIKey is PQADYXJUXVZKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19(21)18-16-22-18/h7-8,18-19,21H,2-6,9-16H2,1H3.
What are the key properties of 1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one?
1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one has a molecular weight of 310.48 g/mol, XLogP of 4.57, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one is sourced from PubChem (CID 91475536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).