3-methylbutyl (Z)-but-2-enoate

C9H16O2 — CID 93481892

IUPAC3-methylbutyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCC(C)C
InChIInChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h4-5,8H,6-7H2,1-3H3/b5-4-
InChIKeyJAVOYFHBJFLMRQ-PLNGDYQASA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About 3-methylbutyl (Z)-but-2-enoate

3-methylbutyl (Z)-but-2-enoate (PubChem CID 93481892) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-methylbutyl (Z)-but-2-enoate.

Molecular Properties

Compound Name3-methylbutyl (Z)-but-2-enoate
PubChem CID93481892
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-methylbutyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCC(C)C
InChIInChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h4-5,8H,6-7H2,1-3H3/b5-4-
InChIKeyJAVOYFHBJFLMRQ-PLNGDYQASA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylbutyl (Z)-but-2-enoate 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

4-hydroxypentyl (E)-but-2-enoate
CID 88654107
4-but-2-enoyloxybutan-2-yl sulfite
CID 174948487
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
4-but-2-enoyloxybutan-2-yl 3-oxobutanoate
CID 174769698
2-(2-but-2-enoyloxyethyl)butanedioic acid
CID 141431183
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
3-tri(propan-2-yl)silylpropyl but-2-enoate
CID 91430273
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
CID 91705591
2-(2-methoxyethoxy)ethyl (Z)-but-2-enoate
CID 5385708
3-(oxiran-2-yl)pentyl but-2-enoate
CID 150036467
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (Z)-but-2-enoate?
The IUPAC name of 3-methylbutyl (Z)-but-2-enoate (CID 93481892) is 3-methylbutyl (Z)-but-2-enoate.
What is the SMILES notation for 3-methylbutyl (Z)-but-2-enoate?
The canonical SMILES for 3-methylbutyl (Z)-but-2-enoate is C/C=C\C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl (Z)-but-2-enoate?
The InChIKey is JAVOYFHBJFLMRQ-PLNGDYQASA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h4-5,8H,6-7H2,1-3H3/b5-4-.
What are the key properties of 3-methylbutyl (Z)-but-2-enoate?
3-methylbutyl (Z)-but-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (Z)-but-2-enoate is sourced from PubChem (CID 93481892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).