[3-methyl-4-(2-methylpropyl)phenyl] propanoate

C14H20O2 — CID 151861053

IUPAC[3-methyl-4-(2-methylpropyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(CC(C)C)c(C)c1
InChIInChI=1S/C14H20O2/c1-5-14(15)16-13-7-6-12(8-10(2)3)11(4)9-13/h6-7,9-10H,5,8H2,1-4H3
InChIKeySKSLDAUBKPMJOT-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.51
Rot. Bonds4

About [3-methyl-4-(2-methylpropyl)phenyl] propanoate

[3-methyl-4-(2-methylpropyl)phenyl] propanoate (PubChem CID 151861053) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is [3-methyl-4-(2-methylpropyl)phenyl] propanoate.

Molecular Properties

Compound Name[3-methyl-4-(2-methylpropyl)phenyl] propanoate
PubChem CID151861053
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name[3-methyl-4-(2-methylpropyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(CC(C)C)c(C)c1
InChIInChI=1S/C14H20O2/c1-5-14(15)16-13-7-6-12(8-10(2)3)11(4)9-13/h6-7,9-10H,5,8H2,1-4H3
InChIKeySKSLDAUBKPMJOT-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-3-methylphenyl) propanoate
CID 118592846
bis(4-ethyl-3-methylphenyl) carbonate
CID 89437335
(4-ethyl-3-methylphenyl) carbamate
CID 3027931
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
(7-methylnaphthalen-2-yl) propanoate
CID 23046881
CID 162253239
CID 162253239
[4-(2-aminopropyl)phenyl] propanoate
CID 67868475
[2-chloro-3-(2-methylpropyl)phenyl] propanoate
CID 67822208
(4-butyl-3-hydroxyphenyl) propanoate
CID 175351679
4-methyl-5-[2-methyl-4-(2-methylpropoxy)phenyl]pentan-2-one
CID 83937000
(2R)-1-(4-methoxy-2-methylphenyl)propan-2-ol
CID 97009148
2-methyl-1-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenoxy]benzene
CID 90327154

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-methylpropyl)phenyl] propanoate?
The IUPAC name of [3-methyl-4-(2-methylpropyl)phenyl] propanoate (CID 151861053) is [3-methyl-4-(2-methylpropyl)phenyl] propanoate.
What is the SMILES notation for [3-methyl-4-(2-methylpropyl)phenyl] propanoate?
The canonical SMILES for [3-methyl-4-(2-methylpropyl)phenyl] propanoate is CCC(=O)Oc1ccc(CC(C)C)c(C)c1.
What is the InChIKey of [3-methyl-4-(2-methylpropyl)phenyl] propanoate?
The InChIKey is SKSLDAUBKPMJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-14(15)16-13-7-6-12(8-10(2)3)11(4)9-13/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of [3-methyl-4-(2-methylpropyl)phenyl] propanoate?
[3-methyl-4-(2-methylpropyl)phenyl] propanoate has a molecular weight of 220.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-methylpropyl)phenyl] propanoate is sourced from PubChem (CID 151861053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).