ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate

C27H32O6 — CID 67780010

IUPACethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate
SMILESCCOC(=O)CCc1cc(C(=O)c2cccc(C(=O)OCC)c2)ccc1/C=C/CCCCO
InChIInChI=1S/C27H32O6/c1-3-32-25(29)16-15-21-18-23(14-13-20(21)10-7-5-6-8-17-28)26(30)22-11-9-12-24(19-22)27(31)33-4-2/h7,9-14,18-19,28H,3-6,8,15-17H2,1-2H3/b10-7+
InChIKeyHROKDTUYXYYWHQ-JXMROGBWSA-N
MW452.55 g/mol
LogP4.77
Rot. Bonds13

About ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate

ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate (PubChem CID 67780010) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate
PubChem CID67780010
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate
SMILESCCOC(=O)CCc1cc(C(=O)c2cccc(C(=O)OCC)c2)ccc1/C=C/CCCCO
InChIInChI=1S/C27H32O6/c1-3-32-25(29)16-15-21-18-23(14-13-20(21)10-7-5-6-8-17-28)26(30)22-11-9-12-24(19-22)27(31)33-4-2/h7,9-14,18-19,28H,3-6,8,15-17H2,1-2H3/b10-7+
InChIKeyHROKDTUYXYYWHQ-JXMROGBWSA-N
XLogP4.77
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate with MolForge

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Related Compounds

ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
CID 14739655
3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54239591
3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19745155
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19921954
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
CID 134642317
ethyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478856
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate?
The IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate (CID 67780010) is ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate.
What is the SMILES notation for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate?
The canonical SMILES for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate is CCOC(=O)CCc1cc(C(=O)c2cccc(C(=O)OCC)c2)ccc1/C=C/CCCCO.
What is the InChIKey of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate?
The InChIKey is HROKDTUYXYYWHQ-JXMROGBWSA-N. The full InChI is InChI=1S/C27H32O6/c1-3-32-25(29)16-15-21-18-23(14-13-20(21)10-7-5-6-8-17-28)26(30)22-11-9-12-24(19-22)27(31)33-4-2/h7,9-14,18-19,28H,3-6,8,15-17H2,1-2H3/b10-7+.
What are the key properties of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate?
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate has a molecular weight of 452.55 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate is sourced from PubChem (CID 67780010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).