[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate

C12H19ClO2 — CID 15765327

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCl
InChIInChI=1S/C12H19ClO2/c1-10(2)5-4-6-11(3)7-8-15-12(14)9-13/h5,7H,4,6,8-9H2,1-3H3/b11-7-
InChIKeyRDCBQKNHTPJDJX-XFFZJAGNSA-N
MW230.73 g/mol
LogP3.46
Rot. Bonds6

About [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate

[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate (PubChem CID 15765327) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate
PubChem CID15765327
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCl
InChIInChI=1S/C12H19ClO2/c1-10(2)5-4-6-11(3)7-8-15-12(14)9-13/h5,7H,4,6,8-9H2,1-3H3/b11-7-
InChIKeyRDCBQKNHTPJDJX-XFFZJAGNSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.46
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

Geranyl Acetate
CID 1549026
Neryl acetate
CID 1549025
3,7-Dimethylocta-2,6-dienyl acetate
CID 7780
2-Hexen-1-ol, 3-methyl-, 1-acetate
CID 22342475
3-Methylhex-2-en-1-yl acetate
CID 54442944
6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 19981581
Dichloroacetic acid, undec-2-enyl ester
CID 5353174
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
3,7-Dimethyl-2,6-nonadien-1-ol acetate
CID 5364574
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
Ethyl dichlorofarnesoate
CID 129664108

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate (CID 15765327) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate is CC(C)=CCC/C(C)=C\COC(=O)CCl.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate?
The InChIKey is RDCBQKNHTPJDJX-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-10(2)5-4-6-11(3)7-8-15-12(14)9-13/h5,7H,4,6,8-9H2,1-3H3/b11-7-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate?
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate has a molecular weight of 230.73 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate is sourced from PubChem (CID 15765327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).