methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate

C18H30O4 — CID 89200920

IUPACmethyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate
SMILESC=C(C)CC(C(=O)OCCCC)C1(C(=O)OC)CCCCC1
InChIInChI=1S/C18H30O4/c1-5-6-12-22-16(19)15(13-14(2)3)18(17(20)21-4)10-8-7-9-11-18/h15H,2,5-13H2,1,3-4H3
InChIKeyOOALEGQLQXDOSO-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.04
Rot. Bonds8

About methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate

methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate (PubChem CID 89200920) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate
PubChem CID89200920
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namemethyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate
SMILESC=C(C)CC(C(=O)OCCCC)C1(C(=O)OC)CCCCC1
InChIInChI=1S/C18H30O4/c1-5-6-12-22-16(19)15(13-14(2)3)18(17(20)21-4)10-8-7-9-11-18/h15H,2,5-13H2,1,3-4H3
InChIKeyOOALEGQLQXDOSO-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate (CID 89200920) is methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate is C=C(C)CC(C(=O)OCCCC)C1(C(=O)OC)CCCCC1.
What is the InChIKey of methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate?
The InChIKey is OOALEGQLQXDOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-6-12-22-16(19)15(13-14(2)3)18(17(20)21-4)10-8-7-9-11-18/h15H,2,5-13H2,1,3-4H3.
What are the key properties of methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate?
methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-butoxy-4-methyl-1-oxopent-4-en-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 89200920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).