(8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol

C12H18O — CID 146164652

IUPAC(8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol
SMILESC=C[C@@H](C)CCC(O)C#CC(=C)C
InChIInChI=1S/C12H18O/c1-5-11(4)7-9-12(13)8-6-10(2)3/h5,11-13H,1-2,7,9H2,3-4H3/t11-,12?/m1/s1
InChIKeyUJEXVGFXUVZRHS-JHJMLUEUSA-N
MW178.27 g/mol
LogP2.53
Rot. Bonds4

About (8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol

(8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol (PubChem CID 146164652) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol.

Molecular Properties

Compound Name(8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol
PubChem CID146164652
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol
SMILESC=C[C@@H](C)CCC(O)C#CC(=C)C
InChIInChI=1S/C12H18O/c1-5-11(4)7-9-12(13)8-6-10(2)3/h5,11-13H,1-2,7,9H2,3-4H3/t11-,12?/m1/s1
InChIKeyUJEXVGFXUVZRHS-JHJMLUEUSA-N
XLogP2.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol?
The IUPAC name of (8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol (CID 146164652) is (8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol.
What is the SMILES notation for (8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol?
The canonical SMILES for (8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol is C=C[C@@H](C)CCC(O)C#CC(=C)C.
What is the InChIKey of (8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol?
The InChIKey is UJEXVGFXUVZRHS-JHJMLUEUSA-N. The full InChI is InChI=1S/C12H18O/c1-5-11(4)7-9-12(13)8-6-10(2)3/h5,11-13H,1-2,7,9H2,3-4H3/t11-,12?/m1/s1.
What are the key properties of (8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol?
(8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol has a molecular weight of 178.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol is sourced from PubChem (CID 146164652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).