ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate

C16H28O2 — CID 24768868

IUPACethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCC=C(CCCC(C)C)C1
InChIInChI=1S/C16H28O2/c1-5-18-15(17)16(4)11-7-10-14(12-16)9-6-8-13(2)3/h10,13H,5-9,11-12H2,1-4H3
InChIKeySWZGVVJBVAAROZ-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.49
Rot. Bonds6

About ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate

ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate (PubChem CID 24768868) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate
PubChem CID24768868
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCC=C(CCCC(C)C)C1
InChIInChI=1S/C16H28O2/c1-5-18-15(17)16(4)11-7-10-14(12-16)9-6-8-13(2)3/h10,13H,5-9,11-12H2,1-4H3
InChIKeySWZGVVJBVAAROZ-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone
CID 24769752
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ethyl 17-methyloctadecanoate
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ethyl 2-acetyl-8-methylnonanoate
CID 18370281
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
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CID 175540267
ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate
CID 121001949
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CID 155591680
ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate
CID 15437664
ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate
CID 11064400
ethyl 3,3-di(cyclopenten-1-yl)-2-methyloxirane-2-carboxylate
CID 141368582
ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate
CID 106469799

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate (CID 24768868) is ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C)CCC=C(CCCC(C)C)C1.
What is the InChIKey of ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is SWZGVVJBVAAROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-18-15(17)16(4)11-7-10-14(12-16)9-6-8-13(2)3/h10,13H,5-9,11-12H2,1-4H3.
What are the key properties of ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate?
ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 252.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 24768868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).