(7-chloro-3,7-dimethyloct-2-enyl) acetate

C12H21ClO2 — CID 72750916

IUPAC(7-chloro-3,7-dimethyloct-2-enyl) acetate
SMILESCC(=O)OCC=C(C)CCCC(C)(C)Cl
InChIInChI=1S/C12H21ClO2/c1-10(7-9-15-11(2)14)6-5-8-12(3,4)13/h7H,5-6,8-9H2,1-4H3
InChIKeyWPVJHTDWWMEMBH-UHFFFAOYSA-N
MW232.75 g/mol
LogP3.68
Rot. Bonds6

About (7-chloro-3,7-dimethyloct-2-enyl) acetate

(7-chloro-3,7-dimethyloct-2-enyl) acetate (PubChem CID 72750916) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is (7-chloro-3,7-dimethyloct-2-enyl) acetate.

Molecular Properties

Compound Name(7-chloro-3,7-dimethyloct-2-enyl) acetate
PubChem CID72750916
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name(7-chloro-3,7-dimethyloct-2-enyl) acetate
SMILESCC(=O)OCC=C(C)CCCC(C)(C)Cl
InChIInChI=1S/C12H21ClO2/c1-10(7-9-15-11(2)14)6-5-8-12(3,4)13/h7H,5-6,8-9H2,1-4H3
InChIKeyWPVJHTDWWMEMBH-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.68
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'}

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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
Low's mixture
CID 6443642
(Z)-3,7-Dimethyloct-2-enyl acetate
CID 21159434
2-Dodecenoic acid, 7,11-dichloro-3,7,11-trimethyl-, methyl ester
CID 25309
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 19981581
Methyl farnesoate dichloride
CID 6433549
(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
(E)-3,7-Dimethyl-2-octenoic Acid Ethyl Ester
CID 87604392

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,7-dimethyloct-2-enyl) acetate?
The IUPAC name of (7-chloro-3,7-dimethyloct-2-enyl) acetate (CID 72750916) is (7-chloro-3,7-dimethyloct-2-enyl) acetate.
What is the SMILES notation for (7-chloro-3,7-dimethyloct-2-enyl) acetate?
The canonical SMILES for (7-chloro-3,7-dimethyloct-2-enyl) acetate is CC(=O)OCC=C(C)CCCC(C)(C)Cl.
What is the InChIKey of (7-chloro-3,7-dimethyloct-2-enyl) acetate?
The InChIKey is WPVJHTDWWMEMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-10(7-9-15-11(2)14)6-5-8-12(3,4)13/h7H,5-6,8-9H2,1-4H3.
What are the key properties of (7-chloro-3,7-dimethyloct-2-enyl) acetate?
(7-chloro-3,7-dimethyloct-2-enyl) acetate has a molecular weight of 232.75 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,7-dimethyloct-2-enyl) acetate is sourced from PubChem (CID 72750916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).