(3S)-5-methyloct-1-en-7-yn-3-ol

C9H14O — CID 170044483

IUPAC(3S)-5-methyloct-1-en-7-yn-3-ol
SMILESC#CCC(C)C[C@H](O)C=C
InChIInChI=1S/C9H14O/c1-4-6-8(3)7-9(10)5-2/h1,5,8-10H,2,6-7H2,3H3/t8?,9-/m1/s1
InChIKeyLBDMFPUCGGBZRM-YGPZHTELSA-N
MW138.21 g/mol
LogP1.58
Rot. Bonds4

About (3S)-5-methyloct-1-en-7-yn-3-ol

(3S)-5-methyloct-1-en-7-yn-3-ol (PubChem CID 170044483) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3S)-5-methyloct-1-en-7-yn-3-ol.

Molecular Properties

Compound Name(3S)-5-methyloct-1-en-7-yn-3-ol
PubChem CID170044483
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3S)-5-methyloct-1-en-7-yn-3-ol
SMILESC#CCC(C)C[C@H](O)C=C
InChIInChI=1S/C9H14O/c1-4-6-8(3)7-9(10)5-2/h1,5,8-10H,2,6-7H2,3H3/t8?,9-/m1/s1
InChIKeyLBDMFPUCGGBZRM-YGPZHTELSA-N
XLogP1.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.58
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

hept-1-en-6-yne-3,5-diol
CID 72965032
(5R)-5,9-dimethyldeca-1,8-dien-3-ol
CID 10986927
(3R,5R)-hepta-1,6-diene-3,5-diol
CID 11480453
(4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne
CID 161329766
5-tri(propan-2-yl)silyloxyhept-1-en-6-yn-3-ol
CID 102108647
(3R)-3-hydroxypent-4-enenitrile
CID 54179979
5-(methylamino)hex-1-en-3-ol
CID 143813054
1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol
CID 152518175
5-methylocta-1,2-dien-7-yne
CID 123251919
(3S,4R)-4-methyloct-1-en-6-yn-3-ol
CID 91492404
N-but-3-en-2-ylpent-4-yn-2-amine
CID 107908035
(3S)-2-methylhex-5-yn-3-ol
CID 11789160

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyloct-1-en-7-yn-3-ol?
The IUPAC name of (3S)-5-methyloct-1-en-7-yn-3-ol (CID 170044483) is (3S)-5-methyloct-1-en-7-yn-3-ol.
What is the SMILES notation for (3S)-5-methyloct-1-en-7-yn-3-ol?
The canonical SMILES for (3S)-5-methyloct-1-en-7-yn-3-ol is C#CCC(C)C[C@H](O)C=C.
What is the InChIKey of (3S)-5-methyloct-1-en-7-yn-3-ol?
The InChIKey is LBDMFPUCGGBZRM-YGPZHTELSA-N. The full InChI is InChI=1S/C9H14O/c1-4-6-8(3)7-9(10)5-2/h1,5,8-10H,2,6-7H2,3H3/t8?,9-/m1/s1.
What are the key properties of (3S)-5-methyloct-1-en-7-yn-3-ol?
(3S)-5-methyloct-1-en-7-yn-3-ol has a molecular weight of 138.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyloct-1-en-7-yn-3-ol is sourced from PubChem (CID 170044483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).