methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate

C17H28O4 — CID 75097363

IUPACmethyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(C)=CC1C(CCOC(C)=O)C(C)C
InChIInChI=1S/C17H28O4/c1-11(2)14(8-9-21-13(4)18)16-10-12(3)6-7-15(16)17(19)20-5/h10-11,14-16H,6-9H2,1-5H3
InChIKeyILPZLKLVUREJDQ-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.36
Rot. Bonds6

About methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate

methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 75097363) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID75097363
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(C)=CC1C(CCOC(C)=O)C(C)C
InChIInChI=1S/C17H28O4/c1-11(2)14(8-9-21-13(4)18)16-10-12(3)6-7-15(16)17(19)20-5/h10-11,14-16H,6-9H2,1-5H3
InChIKeyILPZLKLVUREJDQ-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate
CID 53475417
bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate
CID 66938231
methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate
CID 53376844
1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone
CID 134980322
methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 10639444
methyl 3-acetyloxy-5-(5-acetyloxy-3-methylpentyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 162939072
methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 102066693
methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate
CID 163998102
methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 10669635
methyl 2-amino-3-methylcyclopentane-1-carboxylate
CID 54300457
2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 21043305
6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2867460

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate (CID 75097363) is methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate is COC(=O)C1CCC(C)=CC1C(CCOC(C)=O)C(C)C.
What is the InChIKey of methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is ILPZLKLVUREJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-11(2)14(8-9-21-13(4)18)16-10-12(3)6-7-15(16)17(19)20-5/h10-11,14-16H,6-9H2,1-5H3.
What are the key properties of methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate?
methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 75097363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).