2-methylpropyl 4-hydroxy-2-methylidenebutanoate

C9H16O3 — CID 175422489

IUPAC2-methylpropyl 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)OCC(C)C
InChIInChI=1S/C9H16O3/c1-7(2)6-12-9(11)8(3)4-5-10/h7,10H,3-6H2,1-2H3
InChIKeyOEDMCZBXFPPWJL-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds5

About 2-methylpropyl 4-hydroxy-2-methylidenebutanoate

2-methylpropyl 4-hydroxy-2-methylidenebutanoate (PubChem CID 175422489) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-methylpropyl 4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-hydroxy-2-methylidenebutanoate
PubChem CID175422489
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-methylpropyl 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)OCC(C)C
InChIInChI=1S/C9H16O3/c1-7(2)6-12-9(11)8(3)4-5-10/h7,10H,3-6H2,1-2H3
InChIKeyOEDMCZBXFPPWJL-UHFFFAOYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylpropyl 4-hydroxy-2-methylidenebutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydroxymethyl 4-hydroxy-2-methylidenebutanoate
CID 22358531
2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
CID 87776610
2-methylpropyl 3-methyl-2-methylidenebutanoate
CID 139998385
2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 87346711
2-hydroxyethyl 6,10,14-trimethyl-2-methylidenepentadecanoate
CID 23286533
4-(4-hydroxy-2-methylidenebutanoyl)oxy-2-methylidenebutanoic acid
CID 57167665
2-methylpropyl 3-methyl-2-methylidenepentanoate
CID 87812069
3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium
CID 174742352
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate
CID 54129822
2,4-dimethylpentyl 2-methylidenebutanoate
CID 156770832
2-methylpropyl 3-hydroxy-2-methylidenepentanoate
CID 10012664

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-hydroxy-2-methylidenebutanoate?
The IUPAC name of 2-methylpropyl 4-hydroxy-2-methylidenebutanoate (CID 175422489) is 2-methylpropyl 4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for 2-methylpropyl 4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for 2-methylpropyl 4-hydroxy-2-methylidenebutanoate is C=C(CCO)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-hydroxy-2-methylidenebutanoate?
The InChIKey is OEDMCZBXFPPWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(2)6-12-9(11)8(3)4-5-10/h7,10H,3-6H2,1-2H3.
What are the key properties of 2-methylpropyl 4-hydroxy-2-methylidenebutanoate?
2-methylpropyl 4-hydroxy-2-methylidenebutanoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 175422489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).