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

Name: Ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₃₀O₃ — CID 135073061

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate
PubChem CID	135073061
Molecular Formula	C₁₉H₃₀O₃
Molecular Weight	306.45 g/mol
Exact Mass	306.22
IUPAC Name	ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate
SMILES	CCOC(=O)C(C/C=C1\CCCCC1CC=C(C)C)C(C)=O
InChI	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+
InChIKey	KERZODJWNUTLGO-SFQUDFHCSA-N
XLogP	4.62
TPSA	43.37 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.45
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 135073061 — identifiers, structure, computed properties (public domain)

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