(3S,5R)-5-methyloct-1-en-6-yn-3-ol

C9H14O — CID 88590180

IUPAC(3S,5R)-5-methyloct-1-en-6-yn-3-ol
SMILESC=C[C@@H](O)C[C@@H](C)C#CC
InChIInChI=1S/C9H14O/c1-4-6-8(3)7-9(10)5-2/h5,8-10H,2,7H2,1,3H3/t8-,9+/m0/s1
InChIKeySEZBKBKBXWNBNS-DTWKUNHWSA-N
MW138.21 g/mol
LogP1.58
Rot. Bonds3

About (3S,5R)-5-methyloct-1-en-6-yn-3-ol

(3S,5R)-5-methyloct-1-en-6-yn-3-ol (PubChem CID 88590180) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3S,5R)-5-methyloct-1-en-6-yn-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-methyloct-1-en-6-yn-3-ol
PubChem CID88590180
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3S,5R)-5-methyloct-1-en-6-yn-3-ol
SMILESC=C[C@@H](O)C[C@@H](C)C#CC
InChIInChI=1S/C9H14O/c1-4-6-8(3)7-9(10)5-2/h5,8-10H,2,7H2,1,3H3/t8-,9+/m0/s1
InChIKeySEZBKBKBXWNBNS-DTWKUNHWSA-N
XLogP1.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

5-Methyl-1-hexen-3-ol
CID 5314815
4-Methyl-5-hexen-2-ol
CID 543655
1-Hexen-3-ol, 4-methyl-
CID 12218386
1,2-Heptadien-4-ol, 6-methyl-
CID 11615166
(2S,4R)-4-methylhex-5-en-2-ol
CID 13280484
(3S,4S)-3-methylhept-1-en-5-yn-4-ol
CID 10510853
(3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol
CID 10866739
(5R)-non-1-en-6-yn-5-ol
CID 11309547
2-Methyloct-7-en-4-yn-3-ol
CID 12602911
(3R,4R)-3-methylhept-1-en-5-yn-4-ol
CID 13296357
(3S,4R)-2,4-dimethylhexa-1,5-dien-3-ol
CID 130666626
(8S)-2,8-dimethyldeca-1,9-dien-3-yn-5-ol
CID 146164652

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyloct-1-en-6-yn-3-ol?
The IUPAC name of (3S,5R)-5-methyloct-1-en-6-yn-3-ol (CID 88590180) is (3S,5R)-5-methyloct-1-en-6-yn-3-ol.
What is the SMILES notation for (3S,5R)-5-methyloct-1-en-6-yn-3-ol?
The canonical SMILES for (3S,5R)-5-methyloct-1-en-6-yn-3-ol is C=C[C@@H](O)C[C@@H](C)C#CC.
What is the InChIKey of (3S,5R)-5-methyloct-1-en-6-yn-3-ol?
The InChIKey is SEZBKBKBXWNBNS-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H14O/c1-4-6-8(3)7-9(10)5-2/h5,8-10H,2,7H2,1,3H3/t8-,9+/m0/s1.
What are the key properties of (3S,5R)-5-methyloct-1-en-6-yn-3-ol?
(3S,5R)-5-methyloct-1-en-6-yn-3-ol has a molecular weight of 138.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyloct-1-en-6-yn-3-ol is sourced from PubChem (CID 88590180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).