p-Cresyl isovalerate

C12H16O2 — CID 62092

IUPAC(4-methylphenyl) 3-methylbutanoate
SMILESCC1=CC=C(C=C1)OC(=O)CC(C)C
InChIInChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyMVDPTWHTUYDLTL-UHFFFAOYSA-N
MW192.25 g/mol
LogP3.50
Rot. Bonds4

About p-Cresyl isovalerate

p-Cresyl isovalerate (PubChem CID 62092) has the molecular formula C12H16O2 and a molecular weight of 192.25 g/mol. Its IUPAC name is (4-methylphenyl) 3-methylbutanoate.

Molecular Properties

Compound Namep-Cresyl isovalerate
PubChem CID62092
Molecular FormulaC12H16O2
Molecular Weight192.25 g/mol
Exact Mass192.12
IUPAC Name(4-methylphenyl) 3-methylbutanoate
SMILESCC1=CC=C(C=C1)OC(=O)CC(C)C
InChIInChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyMVDPTWHTUYDLTL-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity179

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 53.50
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

Octinoxate
CID 5355130
6-Methylcoumarin
CID 7092
Phenyl acetate
CID 31229
Cyclofenil
CID 2898
Yangonin
CID 5281575
4-Methoxycinnamic Acid
CID 699414
4-Methylphenyl acetate
CID 8797
Carvacryl acetate
CID 80792
1'-Acetoxychavicol Acetate
CID 119104
Amiloxate
CID 1549789
Eugenyl Acetate
CID 7136
4-Methoxybenzyl acetate
CID 7695

Frequently Asked Questions

What is the IUPAC name of p-Cresyl isovalerate?
The IUPAC name of p-Cresyl isovalerate (CID 62092) is (4-methylphenyl) 3-methylbutanoate.
What is the SMILES notation for p-Cresyl isovalerate?
The canonical SMILES for p-Cresyl isovalerate is CC1=CC=C(C=C1)OC(=O)CC(C)C.
What is the InChIKey of p-Cresyl isovalerate?
The InChIKey is MVDPTWHTUYDLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of p-Cresyl isovalerate?
p-Cresyl isovalerate has a molecular weight of 192.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for p-Cresyl isovalerate is sourced from PubChem (CID 62092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).