ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate

C23H30O2 — CID 42639984

IUPACethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(C2=CCCCC2)C=C(C2=CCCCC2)CC1
InChIInChI=1S/C23H30O2/c1-2-25-23(24)16-18-13-14-21(19-9-5-3-6-10-19)17-22(15-18)20-11-7-4-8-12-20/h9,11,15-17H,2-8,10,12-14H2,1H3/b18-16+
InChIKeyYJYZQANTRNVFFQ-FBMGVBCBSA-N
MW338.49 g/mol
LogP6.12
Rot. Bonds4

About ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate

ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate (PubChem CID 42639984) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate
PubChem CID42639984
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Nameethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(C2=CCCCC2)C=C(C2=CCCCC2)CC1
InChIInChI=1S/C23H30O2/c1-2-25-23(24)16-18-13-14-21(19-9-5-3-6-10-19)17-22(15-18)20-11-7-4-8-12-20/h9,11,15-17H,2-8,10,12-14H2,1H3/b18-16+
InChIKeyYJYZQANTRNVFFQ-FBMGVBCBSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate with MolForge

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Related Compounds

diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate
CID 102276324
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CID 83854803
ethyl 2-[3-(4-methoxyphenyl)cyclopent-2-en-1-ylidene]acetate
CID 73188801
ethyl (2Z)-2-cyclopent-2-en-1-ylideneacetate
CID 100915325
ethyl (2E)-2-cyclohex-2-en-1-ylideneacetate
CID 11513807
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl (2E)-2-[3,5-bis(trimethylsilyl)cyclohepta-2,4-dien-1-ylidene]acetate
CID 11186348
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
CID 3319039
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
CID 23000922
ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate
CID 178137636
ethyl 2-cyclobutylideneacetate
CID 15724666

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate (CID 42639984) is ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate is CCOC(=O)/C=C1/C=C(C2=CCCCC2)C=C(C2=CCCCC2)CC1.
What is the InChIKey of ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate?
The InChIKey is YJYZQANTRNVFFQ-FBMGVBCBSA-N. The full InChI is InChI=1S/C23H30O2/c1-2-25-23(24)16-18-13-14-21(19-9-5-3-6-10-19)17-22(15-18)20-11-7-4-8-12-20/h9,11,15-17H,2-8,10,12-14H2,1H3/b18-16+.
What are the key properties of ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate?
ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate has a molecular weight of 338.49 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate is sourced from PubChem (CID 42639984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).