[(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate

C16H22Cl2O3 — CID 10925634

IUPAC[(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)OC(C)CCC/C=C\C1CC1(Cl)Cl
InChIInChI=1S/C16H22Cl2O3/c1-3-14(19)9-10-15(20)21-12(2)7-5-4-6-8-13-11-16(13,17)18/h3,6,8,12-13H,1,4-5,7,9-11H2,2H3/b8-6-
InChIKeySQBIPUMGFOKBHL-VURMDHGXSA-N
MW333.26 g/mol
LogP4.37
Rot. Bonds10

About [(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate

[(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate (PubChem CID 10925634) has the molecular formula C16H22Cl2O3 and a molecular weight of 333.26 g/mol. Its IUPAC name is [(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate.

Molecular Properties

Compound Name[(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate
PubChem CID10925634
Molecular FormulaC16H22Cl2O3
Molecular Weight333.26 g/mol
Exact Mass332.09
IUPAC Name[(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)OC(C)CCC/C=C\C1CC1(Cl)Cl
InChIInChI=1S/C16H22Cl2O3/c1-3-14(19)9-10-15(20)21-12(2)7-5-4-6-8-13-11-16(13,17)18/h3,6,8,12-13H,1,4-5,7,9-11H2,2H3/b8-6-
InChIKeySQBIPUMGFOKBHL-VURMDHGXSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate
CID 102443004
5-oxohept-6-en-2-yl prop-2-enoate
CID 23534043
1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate
CID 91702070
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate
CID 134388270
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
oct-7-en-2-yl 2-hydroxyacetate
CID 87314552
6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11257396
[(E,2R)-8-[(1S,3R)-3-chlorocyclopentyl]oct-7-en-2-yl] acetate
CID 143814921
5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
CID 138269442
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560

Frequently Asked Questions

What is the IUPAC name of [(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate?
The IUPAC name of [(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate (CID 10925634) is [(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate.
What is the SMILES notation for [(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate?
The canonical SMILES for [(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate is C=CC(=O)CCC(=O)OC(C)CCC/C=C\C1CC1(Cl)Cl.
What is the InChIKey of [(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate?
The InChIKey is SQBIPUMGFOKBHL-VURMDHGXSA-N. The full InChI is InChI=1S/C16H22Cl2O3/c1-3-14(19)9-10-15(20)21-12(2)7-5-4-6-8-13-11-16(13,17)18/h3,6,8,12-13H,1,4-5,7,9-11H2,2H3/b8-6-.
What are the key properties of [(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate?
[(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate has a molecular weight of 333.26 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate is sourced from PubChem (CID 10925634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).