1,3-dihydroxybutyl (E)-2-methylbut-2-enoate

C9H16O4 — CID 88666656

IUPAC1,3-dihydroxybutyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(O)CC(C)O
InChIInChI=1S/C9H16O4/c1-4-6(2)9(12)13-8(11)5-7(3)10/h4,7-8,10-11H,5H2,1-3H3/b6-4+
InChIKeyGRBCZZXGYADWLT-GQCTYLIASA-N
MW188.22 g/mol
LogP0.59
Rot. Bonds4

About 1,3-dihydroxybutyl (E)-2-methylbut-2-enoate

1,3-dihydroxybutyl (E)-2-methylbut-2-enoate (PubChem CID 88666656) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1,3-dihydroxybutyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name1,3-dihydroxybutyl (E)-2-methylbut-2-enoate
PubChem CID88666656
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1,3-dihydroxybutyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(O)CC(C)O
InChIInChI=1S/C9H16O4/c1-4-6(2)9(12)13-8(11)5-7(3)10/h4,7-8,10-11H,5H2,1-3H3/b6-4+
InChIKeyGRBCZZXGYADWLT-GQCTYLIASA-N
XLogP0.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxypentan-2-yl 2-methylbut-2-enoate
CID 91259423
1-hydroxypropyl 2-methylbut-2-enoate
CID 174401759
1-acetyloxyethyl (E)-2-methylbut-2-enoate
CID 87922241
1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate
CID 91698187
1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid
CID 142670732
ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate
CID 173476310
1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate
CID 173491072
6-hydroxy-2,2,5,5-tetramethyl-3-(2-methylbut-2-enoyloxy)hexanoic acid
CID 57219883
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
[(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate
CID 140987479
4-hydroxypentan-2-yl acetate;methane
CID 161366769
oxotitanium;bis(pentane-2,4-diol)
CID 166004724

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxybutyl (E)-2-methylbut-2-enoate?
The IUPAC name of 1,3-dihydroxybutyl (E)-2-methylbut-2-enoate (CID 88666656) is 1,3-dihydroxybutyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 1,3-dihydroxybutyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 1,3-dihydroxybutyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC(O)CC(C)O.
What is the InChIKey of 1,3-dihydroxybutyl (E)-2-methylbut-2-enoate?
The InChIKey is GRBCZZXGYADWLT-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16O4/c1-4-6(2)9(12)13-8(11)5-7(3)10/h4,7-8,10-11H,5H2,1-3H3/b6-4+.
What are the key properties of 1,3-dihydroxybutyl (E)-2-methylbut-2-enoate?
1,3-dihydroxybutyl (E)-2-methylbut-2-enoate has a molecular weight of 188.22 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxybutyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 88666656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).