methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate

C16H22O3 — CID 10038353

IUPACmethyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate
SMILESCOC(=O)/C=C/CCCC/C=C1\CCCC=C1C=O
InChIInChI=1S/C16H22O3/c1-19-16(18)12-6-4-2-3-5-9-14-10-7-8-11-15(14)13-17/h6,9,11-13H,2-5,7-8,10H2,1H3/b12-6+,14-9+
InChIKeyJBBQZBPQRBPWGT-WZGXVBCRSA-N
MW262.35 g/mol
LogP3.51
Rot. Bonds7

About methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate

methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate (PubChem CID 10038353) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate.

Molecular Properties

Compound Namemethyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate
PubChem CID10038353
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate
SMILESCOC(=O)/C=C/CCCC/C=C1\CCCC=C1C=O
InChIInChI=1S/C16H22O3/c1-19-16(18)12-6-4-2-3-5-9-14-10-7-8-11-15(14)13-17/h6,9,11-13H,2-5,7-8,10H2,1H3/b12-6+,14-9+
InChIKeyJBBQZBPQRBPWGT-WZGXVBCRSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-Methyl 3-(3-oxocyclohex-1-en-1-yl)acrylate
CID 11423929
methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate
CID 11845192
methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate
CID 10084072
Methyl 12-oxododecenoate
CID 117739904
Methyl 10-oxo-decenoate
CID 129673133
4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde
CID 143772976
(E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal
CID 11789011
methyl (E)-9-oxonon-2-enoate
CID 12655079
Methyl 9-oxo-nonenoate
CID 85867243
methyl (E)-3-(2-formylcyclohexen-1-yl)prop-2-enoate
CID 101345213
methyl (E)-3-(2-formylcyclohepten-1-yl)prop-2-enoate
CID 121001195
Methyl 11-oxo-undecenoate
CID 129673131

Frequently Asked Questions

What is the IUPAC name of methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate?
The IUPAC name of methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate (CID 10038353) is methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate.
What is the SMILES notation for methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate?
The canonical SMILES for methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate is COC(=O)/C=C/CCCC/C=C1\CCCC=C1C=O.
What is the InChIKey of methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate?
The InChIKey is JBBQZBPQRBPWGT-WZGXVBCRSA-N. The full InChI is InChI=1S/C16H22O3/c1-19-16(18)12-6-4-2-3-5-9-14-10-7-8-11-15(14)13-17/h6,9,11-13H,2-5,7-8,10H2,1H3/b12-6+,14-9+.
What are the key properties of methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate?
methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate is sourced from PubChem (CID 10038353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).