(4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol

C13H24O — CID 134966105

IUPAC(4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol
SMILESCC[C@@](O)(C#CC(C)(C)C)CC(C)C
InChIInChI=1S/C13H24O/c1-7-13(14,10-11(2)3)9-8-12(4,5)6/h11,14H,7,10H2,1-6H3/t13-/m1/s1
InChIKeyWVVXDEMDNBYZSX-CYBMUJFWSA-N
MW196.33 g/mol
LogP3.22
Rot. Bonds3

About (4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol

(4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol (PubChem CID 134966105) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol.

Molecular Properties

Compound Name(4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol
PubChem CID134966105
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol
SMILESCC[C@@](O)(C#CC(C)(C)C)CC(C)C
InChIInChI=1S/C13H24O/c1-7-13(14,10-11(2)3)9-8-12(4,5)6/h11,14H,7,10H2,1-6H3/t13-/m1/s1
InChIKeyWVVXDEMDNBYZSX-CYBMUJFWSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4,7,9-Tetramethyl-5-decyne-4,7-diol
CID 31362
3,5-Dimethyl-3-hexanol
CID 98266
3,6-Dimethyl-1-heptyn-3-ol
CID 89182
6-Dodecyne-5,8-diol, 2,5,8,11-tetramethyl-
CID 109234
3-Ethyl-1-heptyn-3-ol
CID 220863
4-Ethynyl-2,6-dimethyl-4-heptanol
CID 7010451
4-Ethynylheptan-4-ol
CID 12383898
3-Hexanol, 3-ethyl-5-methyl-
CID 230538
(A+/-)-3,5-dimethyl-hexan-3-ol
CID 7004848
4-Methyl-2-octyn-4-ol
CID 144663
4,7-Dipropyldec-5-yne-4,7-diol
CID 232077
4-Methyl-1-octyn-4-ol
CID 10909658

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol?
The IUPAC name of (4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol (CID 134966105) is (4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol.
What is the SMILES notation for (4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol?
The canonical SMILES for (4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol is CC[C@@](O)(C#CC(C)(C)C)CC(C)C.
What is the InChIKey of (4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol?
The InChIKey is WVVXDEMDNBYZSX-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H24O/c1-7-13(14,10-11(2)3)9-8-12(4,5)6/h11,14H,7,10H2,1-6H3/t13-/m1/s1.
What are the key properties of (4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol?
(4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol has a molecular weight of 196.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-2,7,7-trimethyloct-5-yn-4-ol is sourced from PubChem (CID 134966105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).