[(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate

C11H15ClO4 — CID 88688180

IUPAC[(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate
SMILESC=C/C=C(/C)C(OC(C)=O)C(Cl)OC(C)=O
InChIInChI=1S/C11H15ClO4/c1-5-6-7(2)10(15-8(3)13)11(12)16-9(4)14/h5-6,10-11H,1H2,2-4H3/b7-6-
InChIKeyMUBQTZFKGBFVPT-SREVYHEPSA-N
MW246.69 g/mol
LogP2.18
Rot. Bonds5

About [(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate

[(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate (PubChem CID 88688180) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is [(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate.

Molecular Properties

Compound Name[(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate
PubChem CID88688180
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Name[(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate
SMILESC=C/C=C(/C)C(OC(C)=O)C(Cl)OC(C)=O
InChIInChI=1S/C11H15ClO4/c1-5-6-7(2)10(15-8(3)13)11(12)16-9(4)14/h5-6,10-11H,1H2,2-4H3/b7-6-
InChIKeyMUBQTZFKGBFVPT-SREVYHEPSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6-Acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl) acetate
CID 20032165
[(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate
CID 22828021
(6-Acetyloxy-6-chlorocyclohexa-2,4-dien-1-yl) acetate
CID 70371122
(1-Acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate
CID 173415380
[(1S,6S)-5-chloro-6-(2-methylprop-2-enoyloxy)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
CID 12102400
[(1S,6S)-5-chloro-6-(3-methylbut-2-enoyloxy)cyclohexa-2,4-dien-1-yl] 3-methylbut-2-enoate
CID 12102402
[(1S,6S)-5-chloro-6-(2-methylprop-2-enoyloxy)cyclohexa-2,4-dien-1-yl] (E)-but-2-enoate
CID 12102403
[(1S,6S)-5-chloro-6-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] 3-methylbut-2-enoate
CID 12102404
[(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101264198
[(2R,3R,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101264199
[(3R,6R)-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 101748980
[(1S,6S)-2-chloro-6-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] 3-methylbut-2-enoate
CID 101751104

Frequently Asked Questions

What is the IUPAC name of [(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate?
The IUPAC name of [(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate (CID 88688180) is [(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate.
What is the SMILES notation for [(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate?
The canonical SMILES for [(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate is C=C/C=C(/C)C(OC(C)=O)C(Cl)OC(C)=O.
What is the InChIKey of [(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate?
The InChIKey is MUBQTZFKGBFVPT-SREVYHEPSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-5-6-7(2)10(15-8(3)13)11(12)16-9(4)14/h5-6,10-11H,1H2,2-4H3/b7-6-.
What are the key properties of [(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate?
[(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate has a molecular weight of 246.69 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate is sourced from PubChem (CID 88688180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).