[4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate

C19H26O4 — CID 171426105

IUPAC[4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(OC(=O)CCC2CCCC2)cc1
InChIInChI=1S/C19H26O4/c1-14(2)19(21)22-13-16-7-10-17(11-8-16)23-18(20)12-9-15-5-3-4-6-15/h7-8,10-11,14-15H,3-6,9,12-13H2,1-2H3
InChIKeyXGLCIOKHJCYRMQ-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.26
Rot. Bonds7

About [4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate

[4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate (PubChem CID 171426105) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate
PubChem CID171426105
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(OC(=O)CCC2CCCC2)cc1
InChIInChI=1S/C19H26O4/c1-14(2)19(21)22-13-16-7-10-17(11-8-16)23-18(20)12-9-15-5-3-4-6-15/h7-8,10-11,14-15H,3-6,9,12-13H2,1-2H3
InChIKeyXGLCIOKHJCYRMQ-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.26
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

[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate
CID 171426102
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-cyclopentylpropanoate
CID 60594598
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-cyclopentylpropanoate
CID 67439143
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335
[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
CID 145382727
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate
CID 130222606
(4-fluorophenyl) 3-piperidin-4-ylpropanoate
CID 117125845
[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
CID 67789984
(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate
CID 139645050

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate (CID 171426105) is [4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(OC(=O)CCC2CCCC2)cc1.
What is the InChIKey of [4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate?
The InChIKey is XGLCIOKHJCYRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-14(2)19(21)22-13-16-7-10-17(11-8-16)23-18(20)12-9-15-5-3-4-6-15/h7-8,10-11,14-15H,3-6,9,12-13H2,1-2H3.
What are the key properties of [4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate?
[4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate has a molecular weight of 318.41 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 171426105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).