(2S,3R,4S)-4-methylhex-5-ene-2,3-diol

C7H14O2 — CID 135013459

IUPAC(2S,3R,4S)-4-methylhex-5-ene-2,3-diol
SMILESC=C[C@H](C)[C@@H](O)[C@H](C)O
InChIInChI=1S/C7H14O2/c1-4-5(2)7(9)6(3)8/h4-9H,1H2,2-3H3/t5-,6-,7+/m0/s1
InChIKeyGUSIPSNWYNJIQJ-LYFYHCNISA-N
MW130.19 g/mol
LogP0.55
Rot. Bonds3

About (2S,3R,4S)-4-methylhex-5-ene-2,3-diol

(2S,3R,4S)-4-methylhex-5-ene-2,3-diol (PubChem CID 135013459) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (2S,3R,4S)-4-methylhex-5-ene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S)-4-methylhex-5-ene-2,3-diol
PubChem CID135013459
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(2S,3R,4S)-4-methylhex-5-ene-2,3-diol
SMILESC=C[C@H](C)[C@@H](O)[C@H](C)O
InChIInChI=1S/C7H14O2/c1-4-5(2)7(9)6(3)8/h4-9H,1H2,2-3H3/t5-,6-,7+/m0/s1
InChIKeyGUSIPSNWYNJIQJ-LYFYHCNISA-N
XLogP0.55
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 ≤ 50.55
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-Methyl-5-hexen-3-ol
CID 141746
5-Methyl-1-hexen-3-ol
CID 5314815
4-Methyl-5-hexen-3-ol
CID 12496406
(3R,4S)-4-methylhex-5-en-3-ol
CID 11789173
rel-(3R,4R)-4-Methyl-5-hexen-3-ol
CID 12496407
(3S,4R)-4-methylhex-5-en-3-ol
CID 12496408
3,5-Dimethyl-1,6-heptadien-4-ol
CID 537207
4-Methyl-5-hexen-2-ol
CID 543655
(2S,3S)-3-methylhex-5-en-2-ol
CID 13280480
(3S)-3-methylhex-5-en-2-ol
CID 130131191
(3S)-2-methylhex-5-en-3-ol
CID 7020357
(3R)-2-methylhex-5-en-3-ol
CID 7567311

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-methylhex-5-ene-2,3-diol?
The IUPAC name of (2S,3R,4S)-4-methylhex-5-ene-2,3-diol (CID 135013459) is (2S,3R,4S)-4-methylhex-5-ene-2,3-diol.
What is the SMILES notation for (2S,3R,4S)-4-methylhex-5-ene-2,3-diol?
The canonical SMILES for (2S,3R,4S)-4-methylhex-5-ene-2,3-diol is C=C[C@H](C)[C@@H](O)[C@H](C)O.
What is the InChIKey of (2S,3R,4S)-4-methylhex-5-ene-2,3-diol?
The InChIKey is GUSIPSNWYNJIQJ-LYFYHCNISA-N. The full InChI is InChI=1S/C7H14O2/c1-4-5(2)7(9)6(3)8/h4-9H,1H2,2-3H3/t5-,6-,7+/m0/s1.
What are the key properties of (2S,3R,4S)-4-methylhex-5-ene-2,3-diol?
(2S,3R,4S)-4-methylhex-5-ene-2,3-diol has a molecular weight of 130.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-methylhex-5-ene-2,3-diol is sourced from PubChem (CID 135013459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).