heptyl (Z)-2-methylbut-2-enoate

C12H22O2 — CID 88637128

IUPACheptyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCCCCCCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h5H,4,6-10H2,1-3H3/b11-5-
InChIKeyAHFSPERSNRDCGH-WZUFQYTHSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds7

About heptyl (Z)-2-methylbut-2-enoate

heptyl (Z)-2-methylbut-2-enoate (PubChem CID 88637128) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is heptyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameheptyl (Z)-2-methylbut-2-enoate
PubChem CID88637128
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameheptyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCCCCCCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h5H,4,6-10H2,1-3H3/b11-5-
InChIKeyAHFSPERSNRDCGH-WZUFQYTHSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze heptyl (Z)-2-methylbut-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

Frequently Asked Questions

What is the IUPAC name of heptyl (Z)-2-methylbut-2-enoate?
The IUPAC name of heptyl (Z)-2-methylbut-2-enoate (CID 88637128) is heptyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for heptyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for heptyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCCCCCCC.
What is the InChIKey of heptyl (Z)-2-methylbut-2-enoate?
The InChIKey is AHFSPERSNRDCGH-WZUFQYTHSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h5H,4,6-10H2,1-3H3/b11-5-.
What are the key properties of heptyl (Z)-2-methylbut-2-enoate?
heptyl (Z)-2-methylbut-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 88637128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).