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

C8H12O — CID 13296357

IUPAC(3R,4R)-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+/m1/s1
InChIKeyTXZDAVNGCIPBEV-SFYZADRCSA-N
MW124.18 g/mol
LogP1.19
Rot. Bonds2

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

(3R,4R)-3-methylhept-1-en-5-yn-4-ol (PubChem CID 13296357) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (3R,4R)-3-methylhept-1-en-5-yn-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-methylhept-1-en-5-yn-4-ol
PubChem CID13296357
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(3R,4R)-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+/m1/s1
InChIKeyTXZDAVNGCIPBEV-SFYZADRCSA-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

3,4-dimethylhexa-1,5-diene
CID 521244
(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol
CID 100972297
(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
CID 11182665
(3R,4R)-3-methyloct-1-en-4-ol
CID 13087267
oct-1-en-6-yn-3-ol
CID 22756287
(3S,4R)-4-methyloct-1-en-6-yn-3-ol
CID 91492404
CID 175916855
CID 175916855
3,4,5-trimethyloct-2-en-6-yne
CID 123457896
(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol
CID 12703990
(3S,4R)-3-methylundec-1-en-4-ol
CID 10986975
dodeca-6,11-diene-2,3,10-triol
CID 154299102
(3R,4R)-2,4-dimethylhept-5-yn-3-ol
CID 10986317

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methylhept-1-en-5-yn-4-ol?
The IUPAC name of (3R,4R)-3-methylhept-1-en-5-yn-4-ol (CID 13296357) is (3R,4R)-3-methylhept-1-en-5-yn-4-ol.
What is the SMILES notation for (3R,4R)-3-methylhept-1-en-5-yn-4-ol?
The canonical SMILES for (3R,4R)-3-methylhept-1-en-5-yn-4-ol is C=C[C@@H](C)[C@@H](O)C#CC.
What is the InChIKey of (3R,4R)-3-methylhept-1-en-5-yn-4-ol?
The InChIKey is TXZDAVNGCIPBEV-SFYZADRCSA-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+/m1/s1.
What are the key properties of (3R,4R)-3-methylhept-1-en-5-yn-4-ol?
(3R,4R)-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 (3R,4R)-3-methylhept-1-en-5-yn-4-ol is sourced from PubChem (CID 13296357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).