(8S)-8-methylhexadeca-2,4-diyn-1-ol

C17H28O — CID 162882095

IUPAC(8S)-8-methylhexadeca-2,4-diyn-1-ol
SMILESCCCCCCCC[C@H](C)CCC#CC#CCO
InChIInChI=1S/C17H28O/c1-3-4-5-6-8-11-14-17(2)15-12-9-7-10-13-16-18/h17-18H,3-6,8,11-12,14-16H2,1-2H3/t17-/m0/s1
InChIKeyXIPKJBRKFFRDDS-KRWDZBQOSA-N
MW248.41 g/mol
LogP4.15
Rot. Bonds9

About (8S)-8-methylhexadeca-2,4-diyn-1-ol

(8S)-8-methylhexadeca-2,4-diyn-1-ol (PubChem CID 162882095) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (8S)-8-methylhexadeca-2,4-diyn-1-ol.

Molecular Properties

Compound Name(8S)-8-methylhexadeca-2,4-diyn-1-ol
PubChem CID162882095
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(8S)-8-methylhexadeca-2,4-diyn-1-ol
SMILESCCCCCCCC[C@H](C)CCC#CC#CCO
InChIInChI=1S/C17H28O/c1-3-4-5-6-8-11-14-17(2)15-12-9-7-10-13-16-18/h17-18H,3-6,8,11-12,14-16H2,1-2H3/t17-/m0/s1
InChIKeyXIPKJBRKFFRDDS-KRWDZBQOSA-N
XLogP4.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-methylhexadeca-2,4-diyn-1-ol?
The IUPAC name of (8S)-8-methylhexadeca-2,4-diyn-1-ol (CID 162882095) is (8S)-8-methylhexadeca-2,4-diyn-1-ol.
What is the SMILES notation for (8S)-8-methylhexadeca-2,4-diyn-1-ol?
The canonical SMILES for (8S)-8-methylhexadeca-2,4-diyn-1-ol is CCCCCCCC[C@H](C)CCC#CC#CCO.
What is the InChIKey of (8S)-8-methylhexadeca-2,4-diyn-1-ol?
The InChIKey is XIPKJBRKFFRDDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28O/c1-3-4-5-6-8-11-14-17(2)15-12-9-7-10-13-16-18/h17-18H,3-6,8,11-12,14-16H2,1-2H3/t17-/m0/s1.
What are the key properties of (8S)-8-methylhexadeca-2,4-diyn-1-ol?
(8S)-8-methylhexadeca-2,4-diyn-1-ol has a molecular weight of 248.41 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-methylhexadeca-2,4-diyn-1-ol is sourced from PubChem (CID 162882095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).