(3S)-4,4-dimethyloct-1-yn-3-ol

C10H18O — CID 54523501

IUPAC(3S)-4,4-dimethyloct-1-yn-3-ol
SMILESC#C[C@@H](O)C(C)(C)CCCC
InChIInChI=1S/C10H18O/c1-5-7-8-10(3,4)9(11)6-2/h2,9,11H,5,7-8H2,1,3-4H3/t9-/m1/s1
InChIKeyYRMRNHMBKKUDQO-SECBINFHSA-N
MW154.25 g/mol
LogP2.20
Rot. Bonds4

About (3S)-4,4-dimethyloct-1-yn-3-ol

(3S)-4,4-dimethyloct-1-yn-3-ol (PubChem CID 54523501) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (3S)-4,4-dimethyloct-1-yn-3-ol.

Molecular Properties

Compound Name(3S)-4,4-dimethyloct-1-yn-3-ol
PubChem CID54523501
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(3S)-4,4-dimethyloct-1-yn-3-ol
SMILESC#C[C@@H](O)C(C)(C)CCCC
InChIInChI=1S/C10H18O/c1-5-7-8-10(3,4)9(11)6-2/h2,9,11H,5,7-8H2,1,3-4H3/t9-/m1/s1
InChIKeyYRMRNHMBKKUDQO-SECBINFHSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.20
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

2,4,4-trimethyloctan-3-ol
CID 57242612
4,4-dimethylhexadecan-3-ol
CID 168719984
3,3-dimethylnonan-2-ol
CID 19931299
3,3-dimethyldecan-2-ol
CID 87975868
5,5,8,8-tetramethyldodec-6-yne
CID 173245990
2,3,3-trimethylheptane diisocyanate
CID 21266708
5-butylnonan-5-yl(trihydroxy)phosphanium
CID 172861013
2,3,3-trimethylheptanoyl chloride
CID 134874376
1,1,1-trifluoro-2,3,3-trimethylheptane
CID 126723403
(3R)-3-methyl-3-propan-2-ylheptan-2-ol
CID 126716836
(3R)-4,4-dimethyl-5-(2-methylprop-2-enoxy)pent-1-yn-3-ol
CID 124703307
3,3-dimethylhex-5-yne-2,4-diol
CID 130124828

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-dimethyloct-1-yn-3-ol?
The IUPAC name of (3S)-4,4-dimethyloct-1-yn-3-ol (CID 54523501) is (3S)-4,4-dimethyloct-1-yn-3-ol.
What is the SMILES notation for (3S)-4,4-dimethyloct-1-yn-3-ol?
The canonical SMILES for (3S)-4,4-dimethyloct-1-yn-3-ol is C#C[C@@H](O)C(C)(C)CCCC.
What is the InChIKey of (3S)-4,4-dimethyloct-1-yn-3-ol?
The InChIKey is YRMRNHMBKKUDQO-SECBINFHSA-N. The full InChI is InChI=1S/C10H18O/c1-5-7-8-10(3,4)9(11)6-2/h2,9,11H,5,7-8H2,1,3-4H3/t9-/m1/s1.
What are the key properties of (3S)-4,4-dimethyloct-1-yn-3-ol?
(3S)-4,4-dimethyloct-1-yn-3-ol has a molecular weight of 154.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-dimethyloct-1-yn-3-ol is sourced from PubChem (CID 54523501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).