ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate

C18H28O4 — CID 91485723

IUPACethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(CC=C(C)C)CCC(C)(C)C=C1OC(C)=O
InChIInChI=1S/C18H28O4/c1-7-21-16(20)18(9-8-13(2)3)11-10-17(5,6)12-15(18)22-14(4)19/h8,12H,7,9-11H2,1-6H3
InChIKeyXXZSTXLVRHKABU-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.16
Rot. Bonds5

About ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate

ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate (PubChem CID 91485723) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
PubChem CID91485723
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(CC=C(C)C)CCC(C)(C)C=C1OC(C)=O
InChIInChI=1S/C18H28O4/c1-7-21-16(20)18(9-8-13(2)3)11-10-17(5,6)12-15(18)22-14(4)19/h8,12H,7,9-11H2,1-6H3
InChIKeyXXZSTXLVRHKABU-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate (CID 91485723) is ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate is CCOC(=O)C1(CC=C(C)C)CCC(C)(C)C=C1OC(C)=O.
What is the InChIKey of ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is XXZSTXLVRHKABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-7-21-16(20)18(9-8-13(2)3)11-10-17(5,6)12-15(18)22-14(4)19/h8,12H,7,9-11H2,1-6H3.
What are the key properties of ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 91485723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).