ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate

C19H30O3 — CID 135073061

IUPACethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate
SMILESCCOC(=O)C(C/C=C1\CCCCC1CC=C(C)C)C(C)=O
InChIInChI=1S/C19H30O3/c1-5-22-19(21)18(15(4)20)13-12-17-9-7-6-8-16(17)11-10-14(2)3/h10,12,16,18H,5-9,11,13H2,1-4H3/b17-12+
InChIKeyKERZODJWNUTLGO-SFQUDFHCSA-N
MW306.45 g/mol
LogP4.62
Rot. Bonds7

About ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate

ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate (PubChem CID 135073061) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate
PubChem CID135073061
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate
SMILESCCOC(=O)C(C/C=C1\CCCCC1CC=C(C)C)C(C)=O
InChIInChI=1S/C19H30O3/c1-5-22-19(21)18(15(4)20)13-12-17-9-7-6-8-16(17)11-10-14(2)3/h10,12,16,18H,5-9,11,13H2,1-4H3/b17-12+
InChIKeyKERZODJWNUTLGO-SFQUDFHCSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,8-Decadienoic acid, 2-acetyl-5,9-dimethyl-, ethyl ester, (E)-
CID 5363419
ethyl (2E)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
CID 11680557
ethyl (E)-2-acetyl-8-cyclohexylidene-5-methyloct-4-enoate
CID 89476438
Pey3sew5AL
CID 12097360
4,8-Decadienoic acid, 5,9-dimethyl-2-(propionyl)-, methyl ester, (E)-
CID 5365053
2-Acetyl-5-methyl-hex-4-enoic acid ethyl ester
CID 10176552
Ethyl 2-acetyl-6-methyl-5-heptenoate
CID 12705511
ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
CID 11346161
ethyl (E)-2-acetyldodec-4-enoate
CID 11807703
Ethyl 3-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 16099663
ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate
CID 71504665
Ethyl 7,11-dimethyl-3-oxododec-4-enoate
CID 86015486

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate (CID 135073061) is ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate is CCOC(=O)C(C/C=C1\CCCCC1CC=C(C)C)C(C)=O.
What is the InChIKey of ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate?
The InChIKey is KERZODJWNUTLGO-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-22-19(21)18(15(4)20)13-12-17-9-7-6-8-16(17)11-10-14(2)3/h10,12,16,18H,5-9,11,13H2,1-4H3/b17-12+.
What are the key properties of ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate?
ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate has a molecular weight of 306.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate is sourced from PubChem (CID 135073061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).