(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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Related Compounds

(5R)-2-methyldodec-1-en-3-yn-5-ol
CID 71614596
3,6-dimethylhept-1-ene
CID 18443713
2,6-dimethylocta-1,7-dien-3-yl acetate
CID 521972
3,6-dimethylhept-1-ene;ethane
CID 142076338
(5S,8R)-2,8-dimethyl-5-prop-1-en-2-yldeca-1,9-diene
CID 162828118
2,5-dimethylhept-6-enal
CID 88788284
butane;3,6-dimethylocta-1,7-diene;ethane;propane
CID 144723339
N-ethyl-5-methylhept-6-en-2-imine
CID 126728063
ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene
CID 176715177
3,6,7,10-tetramethyldodec-1-ene
CID 143243689
(2S,5R)-5-methyl-2-propan-2-ylhept-6-en-1-ol
CID 14606279
3,6,7,10-tetramethylundec-1-ene
CID 123914302

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).