ethyl 2-(3,5,5-trimethylhexanoyl)benzoate

C18H26O3 — CID 146010305

IUPACethyl 2-(3,5,5-trimethylhexanoyl)benzoate
SMILESCCOC(=O)c1ccccc1C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C18H26O3/c1-6-21-17(20)15-10-8-7-9-14(15)16(19)11-13(2)12-18(3,4)5/h7-10,13H,6,11-12H2,1-5H3
InChIKeyDGNFPOVKZCKOMT-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.51
Rot. Bonds6

About ethyl 2-(3,5,5-trimethylhexanoyl)benzoate

ethyl 2-(3,5,5-trimethylhexanoyl)benzoate (PubChem CID 146010305) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl 2-(3,5,5-trimethylhexanoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3,5,5-trimethylhexanoyl)benzoate
PubChem CID146010305
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nameethyl 2-(3,5,5-trimethylhexanoyl)benzoate
SMILESCCOC(=O)c1ccccc1C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C18H26O3/c1-6-21-17(20)15-10-8-7-9-14(15)16(19)11-13(2)12-18(3,4)5/h7-10,13H,6,11-12H2,1-5H3
InChIKeyDGNFPOVKZCKOMT-UHFFFAOYSA-N
XLogP4.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one
CID 146007423
CID 89246806
CID 89246806
1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
CID 91720884
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate
CID 174963814
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 71365800
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one
CID 24723559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5,5-trimethylhexanoyl)benzoate?
The IUPAC name of ethyl 2-(3,5,5-trimethylhexanoyl)benzoate (CID 146010305) is ethyl 2-(3,5,5-trimethylhexanoyl)benzoate.
What is the SMILES notation for ethyl 2-(3,5,5-trimethylhexanoyl)benzoate?
The canonical SMILES for ethyl 2-(3,5,5-trimethylhexanoyl)benzoate is CCOC(=O)c1ccccc1C(=O)CC(C)CC(C)(C)C.
What is the InChIKey of ethyl 2-(3,5,5-trimethylhexanoyl)benzoate?
The InChIKey is DGNFPOVKZCKOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-6-21-17(20)15-10-8-7-9-14(15)16(19)11-13(2)12-18(3,4)5/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of ethyl 2-(3,5,5-trimethylhexanoyl)benzoate?
ethyl 2-(3,5,5-trimethylhexanoyl)benzoate has a molecular weight of 290.40 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5,5-trimethylhexanoyl)benzoate is sourced from PubChem (CID 146010305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).