methyl (Z)-2-butylhept-2-enoate

C12H22O2 — CID 11550182

IUPACmethyl (Z)-2-butylhept-2-enoate
SMILESCCCC/C=C(/CCCC)C(=O)OC
InChIInChI=1S/C12H22O2/c1-4-6-8-10-11(9-7-5-2)12(13)14-3/h10H,4-9H2,1-3H3/b11-10-
InChIKeyVPCUKAYKCXIOKH-KHPPLWFESA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds7

About methyl (Z)-2-butylhept-2-enoate

methyl (Z)-2-butylhept-2-enoate (PubChem CID 11550182) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is methyl (Z)-2-butylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-butylhept-2-enoate
PubChem CID11550182
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namemethyl (Z)-2-butylhept-2-enoate
SMILESCCCC/C=C(/CCCC)C(=O)OC
InChIInChI=1S/C12H22O2/c1-4-6-8-10-11(9-7-5-2)12(13)14-3/h10H,4-9H2,1-3H3/b11-10-
InChIKeyVPCUKAYKCXIOKH-KHPPLWFESA-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 methyl (Z)-2-butylhept-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

methyl 2-pentylidenehexadecanoate
CID 174821215
methyl (E)-2-ethyldec-2-enoate
CID 25232141
methyl (E)-2-methylhept-2-enoate
CID 13122847
methyl (Z)-2-(bromomethyl)dec-2-enoate
CID 102422936
methyl (E)-2-(bromomethyl)dec-2-enoate
CID 121008689
octyl 2-butylpentadec-2-enoate
CID 57047688
dodecyl 2-pentylidenedecanoate
CID 173439479
calcium bis((Z)-2-butylhept-2-enoate)
CID 146310962
diethoxyphosphoryl 2-butylhept-2-eneperoxoate
CID 174782130
methyl 2-methyloct-2-enoate
CID 71403822
5-butyldec-5-ene
CID 15367252
1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate
CID 15211626

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-butylhept-2-enoate?
The IUPAC name of methyl (Z)-2-butylhept-2-enoate (CID 11550182) is methyl (Z)-2-butylhept-2-enoate.
What is the SMILES notation for methyl (Z)-2-butylhept-2-enoate?
The canonical SMILES for methyl (Z)-2-butylhept-2-enoate is CCCC/C=C(/CCCC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-butylhept-2-enoate?
The InChIKey is VPCUKAYKCXIOKH-KHPPLWFESA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-8-10-11(9-7-5-2)12(13)14-3/h10H,4-9H2,1-3H3/b11-10-.
What are the key properties of methyl (Z)-2-butylhept-2-enoate?
methyl (Z)-2-butylhept-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 methyl (Z)-2-butylhept-2-enoate is sourced from PubChem (CID 11550182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).