(2S,3R)-2,4-dimethylpent-4-ene-1,3-diol

C7H14O2 — CID 13129934

IUPAC(2S,3R)-2,4-dimethylpent-4-ene-1,3-diol
SMILESC=C(C)[C@H](O)[C@@H](C)CO
InChIInChI=1S/C7H14O2/c1-5(2)7(9)6(3)4-8/h6-9H,1,4H2,2-3H3/t6-,7-/m0/s1
InChIKeyZKVXNQDYHDAOJS-BQBZGAKWSA-N
MW130.19 g/mol
LogP0.55
Rot. Bonds3

About (2S,3R)-2,4-dimethylpent-4-ene-1,3-diol

(2S,3R)-2,4-dimethylpent-4-ene-1,3-diol (PubChem CID 13129934) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (2S,3R)-2,4-dimethylpent-4-ene-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2,4-dimethylpent-4-ene-1,3-diol
PubChem CID13129934
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(2S,3R)-2,4-dimethylpent-4-ene-1,3-diol
SMILESC=C(C)[C@H](O)[C@@H](C)CO
InChIInChI=1S/C7H14O2/c1-5(2)7(9)6(3)4-8/h6-9H,1,4H2,2-3H3/t6-,7-/m0/s1
InChIKeyZKVXNQDYHDAOJS-BQBZGAKWSA-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

5-Methyl-1-hexen-3-ol
CID 5314815
2,4-Dimethyl-1-penten-3-ol
CID 140606
1-Pentanol, 4-methyl-2-methylene-
CID 545223
3-Methyl-2-methylidenepentan-1-ol
CID 15556926
5-Methyl-4-methylidenehexan-3-ol
CID 12036610
2,4-Dimethyl-4,5-hexadien-3-ol
CID 12651498
2-Methylpent-4-ene-1,3-diol
CID 13272624
4-Methylpent-4-ene-1,3-diol
CID 13327314
2-(2-Methylallyl)propane-1,3-diol
CID 15297895
(3R)-2,4-dimethylpent-1-en-3-ol
CID 40561649
2,4-Dimethylidenepentane-1,3,5-triol
CID 102521376
(2E)-2-(fluoromethylidene)-4-methylpentan-1-ol
CID 14724209

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,4-dimethylpent-4-ene-1,3-diol?
The IUPAC name of (2S,3R)-2,4-dimethylpent-4-ene-1,3-diol (CID 13129934) is (2S,3R)-2,4-dimethylpent-4-ene-1,3-diol.
What is the SMILES notation for (2S,3R)-2,4-dimethylpent-4-ene-1,3-diol?
The canonical SMILES for (2S,3R)-2,4-dimethylpent-4-ene-1,3-diol is C=C(C)[C@H](O)[C@@H](C)CO.
What is the InChIKey of (2S,3R)-2,4-dimethylpent-4-ene-1,3-diol?
The InChIKey is ZKVXNQDYHDAOJS-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H14O2/c1-5(2)7(9)6(3)4-8/h6-9H,1,4H2,2-3H3/t6-,7-/m0/s1.
What are the key properties of (2S,3R)-2,4-dimethylpent-4-ene-1,3-diol?
(2S,3R)-2,4-dimethylpent-4-ene-1,3-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)-2,4-dimethylpent-4-ene-1,3-diol is sourced from PubChem (CID 13129934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).