1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate

C21H30O4 — CID 91722262

IUPAC1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1CCCCC1C(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C21H30O4/c1-14(2)13-24-20(22)17-10-5-6-11-18(17)21(23)25-19-12-8-7-9-16(19)15(3)4/h7-9,12,14-15,17-18H,5-6,10-11,13H2,1-4H3
InChIKeyZNBBEVRBWHGRPU-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.72
Rot. Bonds6

About 1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate

1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91722262) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate
PubChem CID91722262
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1CCCCC1C(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C21H30O4/c1-14(2)13-24-20(22)17-10-5-6-11-18(17)21(23)25-19-12-8-7-9-16(19)15(3)4/h7-9,12,14-15,17-18H,5-6,10-11,13H2,1-4H3
InChIKeyZNBBEVRBWHGRPU-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(2-fluorophenyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
CID 91721798
1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate
CID 91715646
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983745
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
1-cyclopentyl-2-(2-propan-2-ylphenoxy)ethanone
CID 104751801
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 91722036
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
N-cycloheptyl-2-(2-propan-2-ylphenoxy)propanamide
CID 43904274
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722359
2-methylpropyl 1-benzoylpiperidine-2-carboxylate
CID 100995685

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate (CID 91722262) is 1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate is CC(C)COC(=O)C1CCCCC1C(=O)Oc1ccccc1C(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is ZNBBEVRBWHGRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-14(2)13-24-20(22)17-10-5-6-11-18(17)21(23)25-19-12-8-7-9-16(19)15(3)4/h7-9,12,14-15,17-18H,5-6,10-11,13H2,1-4H3.
What are the key properties of 1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate?
1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91722262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).