[(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate

C19H28O3 — CID 164621413

IUPAC[(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate
SMILESCCCCCCC/C=C\[C@@H](C#CC#C[C@@H](O)CC)OC(C)=O
InChIInChI=1S/C19H28O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h11,15,18-19,21H,4-10H2,1-3H3/b15-11-/t18-,19-/m0/s1
InChIKeyOKBKMLXERDTIHI-BTSLHJDJSA-N
MW304.43 g/mol
LogP3.61
Rot. Bonds9

About [(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate

[(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate (PubChem CID 164621413) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate.

Molecular Properties

Compound Name[(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate
PubChem CID164621413
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate
SMILESCCCCCCC/C=C\[C@@H](C#CC#C[C@@H](O)CC)OC(C)=O
InChIInChI=1S/C19H28O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h11,15,18-19,21H,4-10H2,1-3H3/b15-11-/t18-,19-/m0/s1
InChIKeyOKBKMLXERDTIHI-BTSLHJDJSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.61
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate?
The IUPAC name of [(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate (CID 164621413) is [(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate.
What is the SMILES notation for [(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate?
The canonical SMILES for [(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate is CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](O)CC)OC(C)=O.
What is the InChIKey of [(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate?
The InChIKey is OKBKMLXERDTIHI-BTSLHJDJSA-N. The full InChI is InChI=1S/C19H28O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h11,15,18-19,21H,4-10H2,1-3H3/b15-11-/t18-,19-/m0/s1.
What are the key properties of [(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate?
[(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate has a molecular weight of 304.43 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S,8S)-3-hydroxyheptadec-9-en-4,6-diyn-8-yl] acetate is sourced from PubChem (CID 164621413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).