2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate

C20H30O3 — CID 141100848

IUPAC2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate
SMILESCCCC1(C(=O)OCC(C)C)CCCC1OCc1ccccc1
InChIInChI=1S/C20H30O3/c1-4-12-20(19(21)23-14-16(2)3)13-8-11-18(20)22-15-17-9-6-5-7-10-17/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3
InChIKeyVPWYJPKNSQBUAB-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.74
Rot. Bonds8

About 2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate

2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate (PubChem CID 141100848) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate
PubChem CID141100848
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate
SMILESCCCC1(C(=O)OCC(C)C)CCCC1OCc1ccccc1
InChIInChI=1S/C20H30O3/c1-4-12-20(19(21)23-14-16(2)3)13-8-11-18(20)22-15-17-9-6-5-7-10-17/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3
InChIKeyVPWYJPKNSQBUAB-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 1-cyclopentyl-2-phenylmethoxycyclopentane-1-carboxylate
CID 141100936
ethyl 1-cyclopentyl-2-phenylmethoxycyclopentane-1-carboxylate
CID 141100854
ethyl 2-acetyloxy-1-(2-phenylethyl)cyclopentane-1-carboxylate
CID 69201738
2-methylpropyl 1-cyclopentyl-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxylate
CID 141100914
[2-(2-methylpropoxycarbonyl)-2-pentylcyclopentyl] 3-methylbenzoate
CID 69200542
[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate
CID 69201228
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
2-bromo-7-phenylmethoxyspiro[2.4]heptane
CID 165043739
trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate
CID 102017219
[2-methoxycarbonyl-2-(2-phenylethyl)cyclopentyl] benzoate
CID 69199999
methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 98389801

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate (CID 141100848) is 2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate is CCCC1(C(=O)OCC(C)C)CCCC1OCc1ccccc1.
What is the InChIKey of 2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate?
The InChIKey is VPWYJPKNSQBUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-12-20(19(21)23-14-16(2)3)13-8-11-18(20)22-15-17-9-6-5-7-10-17/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3.
What are the key properties of 2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate?
2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate is sourced from PubChem (CID 141100848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).