(6E)-6-(2-oxocyclohexylidene)hexanoic acid

C12H18O3 — CID 22987318

IUPAC(6E)-6-(2-oxocyclohexylidene)hexanoic acid
SMILESO=C(O)CCCC/C=C1\CCCCC1=O
InChIInChI=1S/C12H18O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h6H,1-5,7-9H2,(H,14,15)/b10-6+
InChIKeyWQSWJUYTSVHYGP-UXBLZVDNSA-N
MW210.27 g/mol
LogP2.70
Rot. Bonds5

About (6E)-6-(2-oxocyclohexylidene)hexanoic acid

(6E)-6-(2-oxocyclohexylidene)hexanoic acid (PubChem CID 22987318) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (6E)-6-(2-oxocyclohexylidene)hexanoic acid.

Molecular Properties

Compound Name(6E)-6-(2-oxocyclohexylidene)hexanoic acid
PubChem CID22987318
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(6E)-6-(2-oxocyclohexylidene)hexanoic acid
SMILESO=C(O)CCCC/C=C1\CCCCC1=O
InChIInChI=1S/C12H18O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h6H,1-5,7-9H2,(H,14,15)/b10-6+
InChIKeyWQSWJUYTSVHYGP-UXBLZVDNSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (7E)-7-(2-oxocyclopentylidene)heptanoate
CID 12860075
(2E)-2-octylidenecyclohexan-1-one
CID 6441359
(2Z)-2-octylidenecyclopentan-1-one
CID 87161532
(2Z)-2-heptylidenecyclopentan-1-one
CID 56924121
1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one
CID 174923138
methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate
CID 10979873
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
tetradec-6-enedioic acid
CID 151545129
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
cyclohexane-1,2-dione;propanedioic acid
CID 174543670
(Z)-dodec-5-enedioic acid
CID 86751837

Frequently Asked Questions

What is the IUPAC name of (6E)-6-(2-oxocyclohexylidene)hexanoic acid?
The IUPAC name of (6E)-6-(2-oxocyclohexylidene)hexanoic acid (CID 22987318) is (6E)-6-(2-oxocyclohexylidene)hexanoic acid.
What is the SMILES notation for (6E)-6-(2-oxocyclohexylidene)hexanoic acid?
The canonical SMILES for (6E)-6-(2-oxocyclohexylidene)hexanoic acid is O=C(O)CCCC/C=C1\CCCCC1=O.
What is the InChIKey of (6E)-6-(2-oxocyclohexylidene)hexanoic acid?
The InChIKey is WQSWJUYTSVHYGP-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H18O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h6H,1-5,7-9H2,(H,14,15)/b10-6+.
What are the key properties of (6E)-6-(2-oxocyclohexylidene)hexanoic acid?
(6E)-6-(2-oxocyclohexylidene)hexanoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(2-oxocyclohexylidene)hexanoic acid is sourced from PubChem (CID 22987318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).