ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate

C17H28O2 — CID 76603805

IUPACethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate
SMILESCCOC(=O)C=CC(C)=CC(C)CC1CCCCC1
InChIInChI=1S/C17H28O2/c1-4-19-17(18)11-10-14(2)12-15(3)13-16-8-6-5-7-9-16/h10-12,15-16H,4-9,13H2,1-3H3
InChIKeyGTEAQRYWGNCLPE-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.66
Rot. Bonds6

About ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate

ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate (PubChem CID 76603805) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate
PubChem CID76603805
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate
SMILESCCOC(=O)C=CC(C)=CC(C)CC1CCCCC1
InChIInChI=1S/C17H28O2/c1-4-19-17(18)11-10-14(2)12-15(3)13-16-8-6-5-7-9-16/h10-12,15-16H,4-9,13H2,1-3H3
InChIKeyGTEAQRYWGNCLPE-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane
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CID 11298268
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
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CID 102070633
ethyl (E,4R)-4-(cyclohexylamino)pent-2-enoate
CID 46200258
ethyl (E)-4-(cyclohexylamino)pent-2-enoate
CID 131740586
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (E)-4-(cyclopentylmethoxy)but-2-enoate
CID 80545807
ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate
CID 11808426
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CID 46906509
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311

Frequently Asked Questions

What is the IUPAC name of ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate?
The IUPAC name of ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate (CID 76603805) is ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate.
What is the SMILES notation for ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate?
The canonical SMILES for ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate is CCOC(=O)C=CC(C)=CC(C)CC1CCCCC1.
What is the InChIKey of ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate?
The InChIKey is GTEAQRYWGNCLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-4-19-17(18)11-10-14(2)12-15(3)13-16-8-6-5-7-9-16/h10-12,15-16H,4-9,13H2,1-3H3.
What are the key properties of ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate?
ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate has a molecular weight of 264.41 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate is sourced from PubChem (CID 76603805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).