(2,3,4,5,6-pentamethylphenyl) acetate

C13H18O2 — CID 12655239

IUPAC(2,3,4,5,6-pentamethylphenyl) acetate
SMILESCC(=O)Oc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C13H18O2/c1-7-8(2)10(4)13(15-12(6)14)11(5)9(7)3/h1-6H3
InChIKeySFBGZBJYZAKNAC-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.15
Rot. Bonds1

About (2,3,4,5,6-pentamethylphenyl) acetate

(2,3,4,5,6-pentamethylphenyl) acetate (PubChem CID 12655239) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentamethylphenyl) acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentamethylphenyl) acetate
PubChem CID12655239
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2,3,4,5,6-pentamethylphenyl) acetate
SMILESCC(=O)Oc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C13H18O2/c1-7-8(2)10(4)13(15-12(6)14)11(5)9(7)3/h1-6H3
InChIKeySFBGZBJYZAKNAC-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.15
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-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate
CID 88621942
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
CID 59881579
(4-amino-2,3,6-trimethylphenyl) acetate
CID 87545490
methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate
CID 59881578
[4-hydroxy-2,3,5-trimethyl-6-(2-oxopropyl)phenyl] acetate
CID 3052183
(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
CID 619084
[4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate
CID 22918810
propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
CID 145302022
(2,5-dihydroxy-3,6-dimethoxy-4-methylphenyl) acetate
CID 176684182
3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid
CID 170987477
(3-amino-2,4,6-trimethylphenyl) acetate
CID 10797860

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentamethylphenyl) acetate?
The IUPAC name of (2,3,4,5,6-pentamethylphenyl) acetate (CID 12655239) is (2,3,4,5,6-pentamethylphenyl) acetate.
What is the SMILES notation for (2,3,4,5,6-pentamethylphenyl) acetate?
The canonical SMILES for (2,3,4,5,6-pentamethylphenyl) acetate is CC(=O)Oc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of (2,3,4,5,6-pentamethylphenyl) acetate?
The InChIKey is SFBGZBJYZAKNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-7-8(2)10(4)13(15-12(6)14)11(5)9(7)3/h1-6H3.
What are the key properties of (2,3,4,5,6-pentamethylphenyl) acetate?
(2,3,4,5,6-pentamethylphenyl) acetate has a molecular weight of 206.28 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentamethylphenyl) acetate is sourced from PubChem (CID 12655239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).