[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate

C12H19ClO2 — CID 10878979

IUPAC[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CCl
InChIInChI=1S/C12H19ClO2/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6-7H,4-5,8-9H2,1-3H3/b10-7+,11-6+
InChIKeyMMDKCCMNYBYSJC-NXAIOARDSA-N
MW230.73 g/mol
LogP3.46
Rot. Bonds6

About [(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate

[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate (PubChem CID 10878979) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is [(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
PubChem CID10878979
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CCl
InChIInChI=1S/C12H19ClO2/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6-7H,4-5,8-9H2,1-3H3/b10-7+,11-6+
InChIKeyMMDKCCMNYBYSJC-NXAIOARDSA-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

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
11-chloro-6,10-dimethylundeca-5,9-dien-2-one
CID 173363850
methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
CID 6536858
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
(2E,6E)-1-chloro-2,6-dimethylocta-2,6-diene
CID 13409854
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate
CID 162908539
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate (CID 10878979) is [(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CCl.
What is the InChIKey of [(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate?
The InChIKey is MMDKCCMNYBYSJC-NXAIOARDSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6-7H,4-5,8-9H2,1-3H3/b10-7+,11-6+.
What are the key properties of [(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate?
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate 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 [(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate is sourced from PubChem (CID 10878979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).