(7-chloro-3,6,7-trimethyloct-2-enyl) acetate

C13H23ClO2 — CID 123685341

IUPAC(7-chloro-3,6,7-trimethyloct-2-enyl) acetate
SMILESCC(=O)OCC=C(C)CCC(C)C(C)(C)Cl
InChIInChI=1S/C13H23ClO2/c1-10(8-9-16-12(3)15)6-7-11(2)13(4,5)14/h8,11H,6-7,9H2,1-5H3
InChIKeyILKAWAIFAYKSCT-UHFFFAOYSA-N
MW246.78 g/mol
LogP3.93
Rot. Bonds6

About (7-chloro-3,6,7-trimethyloct-2-enyl) acetate

(7-chloro-3,6,7-trimethyloct-2-enyl) acetate (PubChem CID 123685341) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is (7-chloro-3,6,7-trimethyloct-2-enyl) acetate.

Molecular Properties

Compound Name(7-chloro-3,6,7-trimethyloct-2-enyl) acetate
PubChem CID123685341
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name(7-chloro-3,6,7-trimethyloct-2-enyl) acetate
SMILESCC(=O)OCC=C(C)CCC(C)C(C)(C)Cl
InChIInChI=1S/C13H23ClO2/c1-10(8-9-16-12(3)15)6-7-11(2)13(4,5)14/h8,11H,6-7,9H2,1-5H3
InChIKeyILKAWAIFAYKSCT-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 53.93
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 (7-chloro-3,6,7-trimethyloct-2-enyl) acetate 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

ethyl (2E,4E)-11-chloro-3,7,11-trimethyldodeca-2,4-dienoate
CID 21521960
3,7-Dimethyloct-2-enyl acetate
CID 5352434
6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
(Z)-3,7-Dimethyloct-2-enyl acetate
CID 21159434
2-Dodecenoic acid, 7,11-dichloro-3,7,11-trimethyl-, methyl ester
CID 25309
Methyl farnesoate dichloride
CID 6433549
Citryl acetate
CID 10035971
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
2-Octen-1-ol, 3,7-dimethyl-, isobutyrate, (Z)-
CID 5365020
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
(1r,5r)-2-Methyl-5-(1-methyl-1-chloroethyl)-2-cyclohexen-1-yl acetate
CID 129738740
Methyl 10-chloro-3,7,11-trimethyl-2 dodecenoate
CID 129856570

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,6,7-trimethyloct-2-enyl) acetate?
The IUPAC name of (7-chloro-3,6,7-trimethyloct-2-enyl) acetate (CID 123685341) is (7-chloro-3,6,7-trimethyloct-2-enyl) acetate.
What is the SMILES notation for (7-chloro-3,6,7-trimethyloct-2-enyl) acetate?
The canonical SMILES for (7-chloro-3,6,7-trimethyloct-2-enyl) acetate is CC(=O)OCC=C(C)CCC(C)C(C)(C)Cl.
What is the InChIKey of (7-chloro-3,6,7-trimethyloct-2-enyl) acetate?
The InChIKey is ILKAWAIFAYKSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-10(8-9-16-12(3)15)6-7-11(2)13(4,5)14/h8,11H,6-7,9H2,1-5H3.
What are the key properties of (7-chloro-3,6,7-trimethyloct-2-enyl) acetate?
(7-chloro-3,6,7-trimethyloct-2-enyl) acetate has a molecular weight of 246.78 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,6,7-trimethyloct-2-enyl) acetate is sourced from PubChem (CID 123685341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).