2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate

C18H24O3 — CID 154628440

IUPAC2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(C)C2CC=C(C)CC2)cc1
InChIInChI=1S/C18H24O3/c1-13-5-9-15(10-6-13)18(2,3)21-17(19)14-7-11-16(20-4)12-8-14/h5,7-8,11-12,15H,6,9-10H2,1-4H3
InChIKeyBVTVTDULWXTBPV-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.38
Rot. Bonds4

About 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate (PubChem CID 154628440) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate
PubChem CID154628440
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(C)C2CC=C(C)CC2)cc1
InChIInChI=1S/C18H24O3/c1-13-5-9-15(10-6-13)18(2,3)21-17(19)14-7-11-16(20-4)12-8-14/h5,7-8,11-12,15H,6,9-10H2,1-4H3
InChIKeyBVTVTDULWXTBPV-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 91711153
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
CID 91754109
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl cyclopropanecarboxylate
CID 134301831
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295
2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 167315052
2-piperidin-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 155075561
2,4,4-trimethylpentan-2-yl 4-methoxybenzoate
CID 139665811
2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol
CID 3016990
(4-tert-butylcyclohexyl) 4-methoxybenzenecarboperoxoate
CID 173265506
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824
2-[2-(4-methoxybenzoyl)peroxypropan-2-yloxycarbonyloxy]propan-2-yl 4-methoxybenzenecarboperoxoate
CID 139901172
2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate
CID 167315359

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate (CID 154628440) is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate is COc1ccc(C(=O)OC(C)(C)C2CC=C(C)CC2)cc1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate?
The InChIKey is BVTVTDULWXTBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-13-5-9-15(10-6-13)18(2,3)21-17(19)14-7-11-16(20-4)12-8-14/h5,7-8,11-12,15H,6,9-10H2,1-4H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate?
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate has a molecular weight of 288.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate is sourced from PubChem (CID 154628440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).