(1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate

C18H26O2 — CID 58836378

IUPAC(1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate
SMILESCCC1(OC(=O)C(C)C(C)c2ccccc2)CCCC1
InChIInChI=1S/C18H26O2/c1-4-18(12-8-9-13-18)20-17(19)15(3)14(2)16-10-6-5-7-11-16/h5-7,10-11,14-15H,4,8-9,12-13H2,1-3H3
InChIKeyCGGDWPIZKABNDO-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.69
Rot. Bonds5

About (1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate

(1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate (PubChem CID 58836378) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate
PubChem CID58836378
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate
SMILESCCC1(OC(=O)C(C)C(C)c2ccccc2)CCCC1
InChIInChI=1S/C18H26O2/c1-4-18(12-8-9-13-18)20-17(19)15(3)14(2)16-10-6-5-7-11-16/h5-7,10-11,14-15H,4,8-9,12-13H2,1-3H3
InChIKeyCGGDWPIZKABNDO-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
(1-ethylcyclopentyl) 2-methylpentanoate
CID 70972017
(3R)-2-methyl-3-phenylbutanamide
CID 140836270
2-methyl-3-phenylbutanoic acid
CID 29759
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
[hydroxy(phenyl)methyl] 1-ethylcyclopentane-1-carboxylate
CID 70129621
(1-ethylcyclopentyl) 4-butan-2-yl-1-hydroxynaphthalene-2-carboxylate
CID 164739121

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate?
The IUPAC name of (1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate (CID 58836378) is (1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate?
The canonical SMILES for (1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate is CCC1(OC(=O)C(C)C(C)c2ccccc2)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate?
The InChIKey is CGGDWPIZKABNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-4-18(12-8-9-13-18)20-17(19)15(3)14(2)16-10-6-5-7-11-16/h5-7,10-11,14-15H,4,8-9,12-13H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate?
(1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate has a molecular weight of 274.40 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate is sourced from PubChem (CID 58836378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).