ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate

C24H38O4 — CID 15721442

IUPACethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
SMILESCCOC(=O)C(C)(C)CCCc1ccc(CCCC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C24H38O4/c1-7-27-21(25)23(3,4)17-9-11-19-13-15-20(16-14-19)12-10-18-24(5,6)22(26)28-8-2/h13-16H,7-12,17-18H2,1-6H3
InChIKeyCRPNBCDQHFPVJG-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.51
Rot. Bonds12

About ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate

ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate (PubChem CID 15721442) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
PubChem CID15721442
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Nameethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
SMILESCCOC(=O)C(C)(C)CCCc1ccc(CCCC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C24H38O4/c1-7-27-21(25)23(3,4)17-9-11-19-13-15-20(16-14-19)12-10-18-24(5,6)22(26)28-8-2/h13-16H,7-12,17-18H2,1-6H3
InChIKeyCRPNBCDQHFPVJG-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957550
ethyl 4-(4,4-dimethylpentyl)benzoate
CID 59479842
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene
CID 71188092

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate?
The IUPAC name of ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate (CID 15721442) is ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate.
What is the SMILES notation for ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate?
The canonical SMILES for ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate is CCOC(=O)C(C)(C)CCCc1ccc(CCCC(C)(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate?
The InChIKey is CRPNBCDQHFPVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-7-27-21(25)23(3,4)17-9-11-19-13-15-20(16-14-19)12-10-18-24(5,6)22(26)28-8-2/h13-16H,7-12,17-18H2,1-6H3.
What are the key properties of ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate?
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate has a molecular weight of 390.56 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate is sourced from PubChem (CID 15721442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).