[(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate

C10H14Cl2O2 — CID 162855879

IUPAC[(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate
SMILESCC(=O)O[C@H](C/C=C(/C)Cl)/C(C)=C/Cl
InChIInChI=1S/C10H14Cl2O2/c1-7(6-11)10(14-9(3)13)5-4-8(2)12/h4,6,10H,5H2,1-3H3/b7-6+,8-4-/t10-/m1/s1
InChIKeyKMOWUHVWKJIQSZ-RHWILPCQSA-N
MW237.13 g/mol
LogP3.59
Rot. Bonds4

About [(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate

[(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate (PubChem CID 162855879) has the molecular formula C10H14Cl2O2 and a molecular weight of 237.13 g/mol. Its IUPAC name is [(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate
PubChem CID162855879
Molecular FormulaC10H14Cl2O2
Molecular Weight237.13 g/mol
Exact Mass236.04
IUPAC Name[(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate
SMILESCC(=O)O[C@H](C/C=C(/C)Cl)/C(C)=C/Cl
InChIInChI=1S/C10H14Cl2O2/c1-7(6-11)10(14-9(3)13)5-4-8(2)12/h4,6,10H,5H2,1-3H3/b7-6+,8-4-/t10-/m1/s1
InChIKeyKMOWUHVWKJIQSZ-RHWILPCQSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-Dimethylhepta-1,5-dien-3-yl acetate
CID 12774567
[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate
CID 12538455
[(E)-4-chloro-2-methylpent-2-enyl] acetate
CID 134980704
2-[(Z)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one
CID 139232540
2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one
CID 139232541
(1,1-Dichloro-4-methylpent-3-en-2-yl) acetate
CID 20459306
(1-Chloro-3-methylpent-2-enyl) acetate
CID 53657132
(7,7-Dichloro-3-methylhepta-2,6-dienyl) acetate
CID 53851991
(1,1-Dichloro-4-methylpent-3-en-2-yl) propanoate
CID 54422197
3,7-Dimethylocta-2,6-dienyl 2,2-dichloroacetate
CID 86048920
[(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate
CID 88644350
[(E)-1-chloro-3-methylpent-2-enyl] acetate
CID 88835941

Frequently Asked Questions

What is the IUPAC name of [(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate?
The IUPAC name of [(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate (CID 162855879) is [(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate.
What is the SMILES notation for [(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate?
The canonical SMILES for [(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate is CC(=O)O[C@H](C/C=C(/C)Cl)/C(C)=C/Cl.
What is the InChIKey of [(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate?
The InChIKey is KMOWUHVWKJIQSZ-RHWILPCQSA-N. The full InChI is InChI=1S/C10H14Cl2O2/c1-7(6-11)10(14-9(3)13)5-4-8(2)12/h4,6,10H,5H2,1-3H3/b7-6+,8-4-/t10-/m1/s1.
What are the key properties of [(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate?
[(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate has a molecular weight of 237.13 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate is sourced from PubChem (CID 162855879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).