2,3-dibutylhept-2-enoate

C15H27O2- — CID 18799146

IUPAC2,3-dibutylhept-2-enoate
SMILESCCCCC(CCCC)=C(CCCC)C(=O)[O-]
InChIInChI=1S/C15H28O2/c1-4-7-10-13(11-8-5-2)14(15(16)17)12-9-6-3/h4-12H2,1-3H3,(H,16,17)/p-1
InChIKeyATSDGQHKCBJZCD-UHFFFAOYSA-M
MW239.38 g/mol
LogP3.60
Rot. Bonds10

About 2,3-dibutylhept-2-enoate

2,3-dibutylhept-2-enoate (PubChem CID 18799146) has the molecular formula C15H27O2- and a molecular weight of 239.38 g/mol. Its IUPAC name is 2,3-dibutylhept-2-enoate.

Molecular Properties

Compound Name2,3-dibutylhept-2-enoate
PubChem CID18799146
Molecular FormulaC15H27O2-
Molecular Weight239.38 g/mol
Exact Mass239.20
IUPAC Name2,3-dibutylhept-2-enoate
SMILESCCCCC(CCCC)=C(CCCC)C(=O)[O-]
InChIInChI=1S/C15H28O2/c1-4-7-10-13(11-8-5-2)14(15(16)17)12-9-6-3/h4-12H2,1-3H3,(H,16,17)/p-1
InChIKeyATSDGQHKCBJZCD-UHFFFAOYSA-M
XLogP3.60
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dibutylhept-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

2-Hexyl-3-methylmaleic anhydride
CID 11127184
Disodium (2Z)-2-methyl-3-tetradecylbut-2-enedioate
CID 71314591
disodium;(Z)-2-hexadecyl-3-methylbut-2-enedioate
CID 71718564
Methyl 2-methylcycloheptene-1-carboxylate
CID 12527606
3,4-Dibutylfuran-2,5-dione
CID 14647746
Dibutyl maleic acid
CID 17841411
2,3-Dibutylbut-2-enedioic acid
CID 17841412
2-Nonene-2,3-dicarboxylic acid
CID 73666420
Methyl-Athyl-n-Butyl-Acrylsaure
CID 129635606
3-Decyl-4-methylfuran-2,5-dione
CID 76334131
2-Butyl-3-fluorododec-2-enoic acid
CID 87869147
Fluoro 2-propyldec-2-enoate
CID 174488691

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutylhept-2-enoate?
The IUPAC name of 2,3-dibutylhept-2-enoate (CID 18799146) is 2,3-dibutylhept-2-enoate.
What is the SMILES notation for 2,3-dibutylhept-2-enoate?
The canonical SMILES for 2,3-dibutylhept-2-enoate is CCCCC(CCCC)=C(CCCC)C(=O)[O-].
What is the InChIKey of 2,3-dibutylhept-2-enoate?
The InChIKey is ATSDGQHKCBJZCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28O2/c1-4-7-10-13(11-8-5-2)14(15(16)17)12-9-6-3/h4-12H2,1-3H3,(H,16,17)/p-1.
What are the key properties of 2,3-dibutylhept-2-enoate?
2,3-dibutylhept-2-enoate has a molecular weight of 239.38 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutylhept-2-enoate is sourced from PubChem (CID 18799146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).