(3S)-6-methylhept-6-en-4-yn-3-ol

C8H12O — CID 11137164

IUPAC(3S)-6-methylhept-6-en-4-yn-3-ol
SMILESC=C(C)C#C[C@@H](O)CC
InChIInChI=1S/C8H12O/c1-4-8(9)6-5-7(2)3/h8-9H,2,4H2,1,3H3/t8-/m0/s1
InChIKeyDUDZQARPXNGCOB-QMMMGPOBSA-N
MW124.18 g/mol
LogP1.34
Rot. Bonds1

About (3S)-6-methylhept-6-en-4-yn-3-ol

(3S)-6-methylhept-6-en-4-yn-3-ol (PubChem CID 11137164) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (3S)-6-methylhept-6-en-4-yn-3-ol.

Molecular Properties

Compound Name(3S)-6-methylhept-6-en-4-yn-3-ol
PubChem CID11137164
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(3S)-6-methylhept-6-en-4-yn-3-ol
SMILESC=C(C)C#C[C@@H](O)CC
InChIInChI=1S/C8H12O/c1-4-8(9)6-5-7(2)3/h8-9H,2,4H2,1,3H3/t8-/m0/s1
InChIKeyDUDZQARPXNGCOB-QMMMGPOBSA-N
XLogP1.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.34
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

6-Methyl-6-hepten-4-yn-3-ol
CID 145294
5-Methyl-5-hexen-3-yn-2-ol
CID 144275
6-Methyl-6-hepten-4-yn-2-ol
CID 140782
4-Methyl-4-penten-2-yn-1-ol
CID 10887835
2,7-Dimethyloct-7-en-4-yn-3-ol
CID 129754209
8-Methyl-8-nonen-5-yn-4-ol
CID 129754529
6-Methylhept-6-en-3-yn-1-ol
CID 130128734
6-(Trifluoromethyl)hept-6-en-4-yn-3-ol
CID 130127814
6-Methylhept-6-en-4-yn-1-ol
CID 12465819
7-Methyl-7-octen-5-YN-3-OL
CID 11658304
5-Methylhex-5-en-3-yn-1-ol
CID 12546242
5,6-Dimethylhept-5-en-3-yn-2-ol
CID 20692985

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methylhept-6-en-4-yn-3-ol?
The IUPAC name of (3S)-6-methylhept-6-en-4-yn-3-ol (CID 11137164) is (3S)-6-methylhept-6-en-4-yn-3-ol.
What is the SMILES notation for (3S)-6-methylhept-6-en-4-yn-3-ol?
The canonical SMILES for (3S)-6-methylhept-6-en-4-yn-3-ol is C=C(C)C#C[C@@H](O)CC.
What is the InChIKey of (3S)-6-methylhept-6-en-4-yn-3-ol?
The InChIKey is DUDZQARPXNGCOB-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12O/c1-4-8(9)6-5-7(2)3/h8-9H,2,4H2,1,3H3/t8-/m0/s1.
What are the key properties of (3S)-6-methylhept-6-en-4-yn-3-ol?
(3S)-6-methylhept-6-en-4-yn-3-ol has a molecular weight of 124.18 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methylhept-6-en-4-yn-3-ol is sourced from PubChem (CID 11137164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).