[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate

C18H24O4 — CID 177226617

IUPAC[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate
SMILESCC(C)OC(=O)Cc1ccccc1OC(=O)C1CCCCC1
InChIInChI=1S/C18H24O4/c1-13(2)21-17(19)12-15-10-6-7-11-16(15)22-18(20)14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3
InChIKeyGAFGCHIPWOFYIX-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.67
Rot. Bonds5

About [2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate

[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate (PubChem CID 177226617) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is [2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate
PubChem CID177226617
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate
SMILESCC(C)OC(=O)Cc1ccccc1OC(=O)C1CCCCC1
InChIInChI=1S/C18H24O4/c1-13(2)21-17(19)12-15-10-6-7-11-16(15)22-18(20)14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3
InChIKeyGAFGCHIPWOFYIX-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.67
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

ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate
CID 177226371
2-[2-(cyclohexanecarbonyloxy)phenyl]acetic acid
CID 172567319
2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 177295092
ethyl 2-(cyclohexanecarbonyloxy)benzoate
CID 151472911
(2-methoxyphenyl)methyl cyclopentanecarboxylate
CID 78760103
benzhydryl cyclohexanecarboxylate
CID 11254888
[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate
CID 172567257
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
hydron;phenyl cycloheptanecarboxylate
CID 174768034
[2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate
CID 172566863
(2-hydroxyphenyl) cyclopropanecarboxylate
CID 91694694
[4-(cyclohexanecarbonyloxy)-2,3-dimethoxynaphthalen-1-yl] cyclohexanecarboxylate
CID 19886717

Frequently Asked Questions

What is the IUPAC name of [2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate?
The IUPAC name of [2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate (CID 177226617) is [2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate is CC(C)OC(=O)Cc1ccccc1OC(=O)C1CCCCC1.
What is the InChIKey of [2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate?
The InChIKey is GAFGCHIPWOFYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-13(2)21-17(19)12-15-10-6-7-11-16(15)22-18(20)14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3.
What are the key properties of [2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate?
[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 177226617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).