ethane;propyl 4-propan-2-ylbenzoate

C15H24O2 — CID 164925093

IUPACethane;propyl 4-propan-2-ylbenzoate
SMILESCC.CCCOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H18O2.C2H6/c1-4-9-15-13(14)12-7-5-11(6-8-12)10(2)3;1-2/h5-8,10H,4,9H2,1-3H3;1-2H3
InChIKeyRMQMEXSCGPCAKR-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.40
Rot. Bonds4

About ethane;propyl 4-propan-2-ylbenzoate

ethane;propyl 4-propan-2-ylbenzoate (PubChem CID 164925093) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is ethane;propyl 4-propan-2-ylbenzoate.

Molecular Properties

Compound Nameethane;propyl 4-propan-2-ylbenzoate
PubChem CID164925093
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nameethane;propyl 4-propan-2-ylbenzoate
SMILESCC.CCCOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H18O2.C2H6/c1-4-9-15-13(14)12-7-5-11(6-8-12)10(2)3;1-2/h5-8,10H,4,9H2,1-3H3;1-2H3
InChIKeyRMQMEXSCGPCAKR-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701
potassium 4-propoxycarbonylphenolate
CID 23662516
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
propyl 2-amino-5-propan-2-ylbenzoate
CID 60835483
propyl 4-butoxybenzoate
CID 43389566
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879

Frequently Asked Questions

What is the IUPAC name of ethane;propyl 4-propan-2-ylbenzoate?
The IUPAC name of ethane;propyl 4-propan-2-ylbenzoate (CID 164925093) is ethane;propyl 4-propan-2-ylbenzoate.
What is the SMILES notation for ethane;propyl 4-propan-2-ylbenzoate?
The canonical SMILES for ethane;propyl 4-propan-2-ylbenzoate is CC.CCCOC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of ethane;propyl 4-propan-2-ylbenzoate?
The InChIKey is RMQMEXSCGPCAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C2H6/c1-4-9-15-13(14)12-7-5-11(6-8-12)10(2)3;1-2/h5-8,10H,4,9H2,1-3H3;1-2H3.
What are the key properties of ethane;propyl 4-propan-2-ylbenzoate?
ethane;propyl 4-propan-2-ylbenzoate has a molecular weight of 236.35 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propyl 4-propan-2-ylbenzoate is sourced from PubChem (CID 164925093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).