(3S,4S)-3-methylhept-1-en-5-yn-4-ol

C8H12O — CID 10510853

IUPAC(3S,4S)-3-methylhept-1-en-5-yn-4-ol
SMILESC=C[C@H](C)[C@H](O)C#CC
InChIInChI=1S/C8H12O/c1-4-6-8(9)7(3)5-2/h5,7-9H,2H2,1,3H3/t7-,8+/m0/s1
InChIKeyTXZDAVNGCIPBEV-JGVFFNPUSA-N
MW124.18 g/mol
LogP1.19
Rot. Bonds2

About (3S,4S)-3-methylhept-1-en-5-yn-4-ol

(3S,4S)-3-methylhept-1-en-5-yn-4-ol (PubChem CID 10510853) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (3S,4S)-3-methylhept-1-en-5-yn-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-methylhept-1-en-5-yn-4-ol
PubChem CID10510853
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(3S,4S)-3-methylhept-1-en-5-yn-4-ol
SMILESC=C[C@H](C)[C@H](O)C#CC
InChIInChI=1S/C8H12O/c1-4-6-8(9)7(3)5-2/h5,7-9H,2H2,1,3H3/t7-,8+/m0/s1
InChIKeyTXZDAVNGCIPBEV-JGVFFNPUSA-N
XLogP1.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.19
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

3-Methyl-4-penten-2-ol
CID 544701
(2R,3S)-3-Methylpent-4-en-2-ol
CID 11263475
(2r,3r)-3-Methylpent-4-en-2-ol
CID 11309480
(2S,3R)-3-methylpent-4-en-2-ol
CID 12420332
(2S,3S)-3-Methylpent-4-EN-2-OL
CID 12420333
3,5-Dimethyl-1,6-heptadien-4-ol
CID 537207
9-Fluoro-8-methylundec-10-en-4,6-diyn-1-ol
CID 134372969
(E,3R,4R)-4-methylhept-5-en-1-yn-3-ol
CID 11051643
4-Ethynyl-4-methylhexa-1,5-dien-3-ol
CID 85919387
(3S,4R)-4-methylhex-5-en-1-yn-3-ol
CID 10558581
(3R,4S)-2,4-dimethylhex-5-en-3-ol
CID 10606762
(3S,4R)-3-methyldodec-1-en-5-yn-4-ol
CID 10607876

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methylhept-1-en-5-yn-4-ol?
The IUPAC name of (3S,4S)-3-methylhept-1-en-5-yn-4-ol (CID 10510853) is (3S,4S)-3-methylhept-1-en-5-yn-4-ol.
What is the SMILES notation for (3S,4S)-3-methylhept-1-en-5-yn-4-ol?
The canonical SMILES for (3S,4S)-3-methylhept-1-en-5-yn-4-ol is C=C[C@H](C)[C@H](O)C#CC.
What is the InChIKey of (3S,4S)-3-methylhept-1-en-5-yn-4-ol?
The InChIKey is TXZDAVNGCIPBEV-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H12O/c1-4-6-8(9)7(3)5-2/h5,7-9H,2H2,1,3H3/t7-,8+/m0/s1.
What are the key properties of (3S,4S)-3-methylhept-1-en-5-yn-4-ol?
(3S,4S)-3-methylhept-1-en-5-yn-4-ol has a molecular weight of 124.18 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methylhept-1-en-5-yn-4-ol is sourced from PubChem (CID 10510853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).