ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate

C20H32O2 — CID 21399180

IUPACethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(C)CCC(C)=C(C)C)CCC1
InChIInChI=1S/C20H32O2/c1-6-22-20(21)14-19-9-7-8-18(13-19)12-16(4)10-11-17(5)15(2)3/h13-14,16H,6-12H2,1-5H3/b19-14+
InChIKeyOPQJGBWBOKIOLG-XMHGGMMESA-N
MW304.47 g/mol
LogP5.75
Rot. Bonds7

About ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate

ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate (PubChem CID 21399180) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate
PubChem CID21399180
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Nameethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(C)CCC(C)=C(C)C)CCC1
InChIInChI=1S/C20H32O2/c1-6-22-20(21)14-19-9-7-8-18(13-19)12-16(4)10-11-17(5)15(2)3/h13-14,16H,6-12H2,1-5H3/b19-14+
InChIKeyOPQJGBWBOKIOLG-XMHGGMMESA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate
CID 21399113
ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
CID 21399069
ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate
CID 21399089
ethyl (2E)-2-[3-(dimethylamino)cyclohex-2-en-1-ylidene]acetate
CID 83854803
ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate
CID 54312349
ethyl (2E)-2-cyclohex-2-en-1-ylideneacetate
CID 11513807
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2Z)-2-cyclopent-2-en-1-ylideneacetate
CID 100915325
(2E)-2-[3-(2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
CID 21488837
3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate
CID 174349458
ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate
CID 42639984

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate (CID 21399180) is ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate is CCOC(=O)/C=C1/C=C(CC(C)CCC(C)=C(C)C)CCC1.
What is the InChIKey of ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is OPQJGBWBOKIOLG-XMHGGMMESA-N. The full InChI is InChI=1S/C20H32O2/c1-6-22-20(21)14-19-9-7-8-18(13-19)12-16(4)10-11-17(5)15(2)3/h13-14,16H,6-12H2,1-5H3/b19-14+.
What are the key properties of ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate?
ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 304.47 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 21399180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).