methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate

C11H17ClO2 — CID 71403970

IUPACmethyl 6-chloro-7-methyl-3-methylideneoct-7-enoate
SMILESC=C(CCC(Cl)C(=C)C)CC(=O)OC
InChIInChI=1S/C11H17ClO2/c1-8(2)10(12)6-5-9(3)7-11(13)14-4/h10H,1,3,5-7H2,2,4H3
InChIKeyZDNYLGIZFSCGBX-UHFFFAOYSA-N
MW216.71 g/mol
LogP3.07
Rot. Bonds6

About methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate

methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate (PubChem CID 71403970) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate.

Molecular Properties

Compound Namemethyl 6-chloro-7-methyl-3-methylideneoct-7-enoate
PubChem CID71403970
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Namemethyl 6-chloro-7-methyl-3-methylideneoct-7-enoate
SMILESC=C(CCC(Cl)C(=C)C)CC(=O)OC
InChIInChI=1S/C11H17ClO2/c1-8(2)10(12)6-5-9(3)7-11(13)14-4/h10H,1,3,5-7H2,2,4H3
InChIKeyZDNYLGIZFSCGBX-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 6-chloro-7-methyl-3-methylideneoct-7-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 methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate?
The IUPAC name of methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate (CID 71403970) is methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate.
What is the SMILES notation for methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate?
The canonical SMILES for methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate is C=C(CCC(Cl)C(=C)C)CC(=O)OC.
What is the InChIKey of methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate?
The InChIKey is ZDNYLGIZFSCGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-8(2)10(12)6-5-9(3)7-11(13)14-4/h10H,1,3,5-7H2,2,4H3.
What are the key properties of methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate?
methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate has a molecular weight of 216.71 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate is sourced from PubChem (CID 71403970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).