(3S,4R)-3-methylhex-1-ene-3,4-diol

C7H14O2 — CID 44516069

IUPAC(3S,4R)-3-methylhex-1-ene-3,4-diol
SMILESC=C[C@](C)(O)[C@H](O)CC
InChIInChI=1S/C7H14O2/c1-4-6(8)7(3,9)5-2/h5-6,8-9H,2,4H2,1,3H3/t6-,7+/m1/s1
InChIKeyUYBXHUHKXARHQB-RQJHMYQMSA-N
MW130.19 g/mol
LogP0.69
Rot. Bonds3

About (3S,4R)-3-methylhex-1-ene-3,4-diol

(3S,4R)-3-methylhex-1-ene-3,4-diol (PubChem CID 44516069) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (3S,4R)-3-methylhex-1-ene-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-3-methylhex-1-ene-3,4-diol
PubChem CID44516069
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(3S,4R)-3-methylhex-1-ene-3,4-diol
SMILESC=C[C@](C)(O)[C@H](O)CC
InChIInChI=1S/C7H14O2/c1-4-6(8)7(3,9)5-2/h5-6,8-9H,2,4H2,1,3H3/t6-,7+/m1/s1
InChIKeyUYBXHUHKXARHQB-RQJHMYQMSA-N
XLogP0.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methylbut-3-ene-1,2-diol
CID 185554
(3R,4S)-3,7-Dimethyl-1,6-octadiene-3,4-diol
CID 15895321
(3R,4R)-3,7-dimethylocta-1,6-diene-3,4-diol
CID 134969158
1,6-Octadiene-3,4-diol, 3,7-dimethyl-
CID 155077
(2R)-2-methylbut-3-ene-1,2-diol
CID 10176101
4-Hydroxy-4-methyl-5-hexen-1-ol
CID 88639221
InChI=1/C7H12O2/c1-4-7(9,5-2)6(3)8/h4-6,8-9H,1-2H2,3H
CID 15939993
(2S)-2-methylpent-4-ene-1,2-diol
CID 10887876
(2R)-2-methylhex-5-ene-1,2-diol
CID 15936671
(2S)-2-methylhex-5-ene-1,2-diol
CID 44239376
(2R,3S)-3-methylpent-4-ene-2,3-diol
CID 44477731
(2S,3R)-3,4-dimethylpent-4-ene-2,3-diol
CID 101216105

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methylhex-1-ene-3,4-diol?
The IUPAC name of (3S,4R)-3-methylhex-1-ene-3,4-diol (CID 44516069) is (3S,4R)-3-methylhex-1-ene-3,4-diol.
What is the SMILES notation for (3S,4R)-3-methylhex-1-ene-3,4-diol?
The canonical SMILES for (3S,4R)-3-methylhex-1-ene-3,4-diol is C=C[C@](C)(O)[C@H](O)CC.
What is the InChIKey of (3S,4R)-3-methylhex-1-ene-3,4-diol?
The InChIKey is UYBXHUHKXARHQB-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-6(8)7(3,9)5-2/h5-6,8-9H,2,4H2,1,3H3/t6-,7+/m1/s1.
What are the key properties of (3S,4R)-3-methylhex-1-ene-3,4-diol?
(3S,4R)-3-methylhex-1-ene-3,4-diol has a molecular weight of 130.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methylhex-1-ene-3,4-diol is sourced from PubChem (CID 44516069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).