benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate

C29H40O5 — CID 171077411

IUPACbenzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
SMILESCCOC(=O)CCc1cccc(C(C)(CCCCC(C)(C)CO)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C29H40O5/c1-5-33-26(31)17-16-23-14-11-15-25(20-23)29(4,19-10-9-18-28(2,3)22-30)27(32)34-21-24-12-7-6-8-13-24/h6-8,11-15,20,30H,5,9-10,16-19,21-22H2,1-4H3
InChIKeyANZOIHOYLOLSBR-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.76
Rot. Bonds14

About benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate

benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate (PubChem CID 171077411) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate.

Molecular Properties

Compound Namebenzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
PubChem CID171077411
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Namebenzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
SMILESCCOC(=O)CCc1cccc(C(C)(CCCCC(C)(C)CO)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C29H40O5/c1-5-33-26(31)17-16-23-14-11-15-25(20-23)29(4,19-10-9-18-28(2,3)22-30)27(32)34-21-24-12-7-6-8-13-24/h6-8,11-15,20,30H,5,9-10,16-19,21-22H2,1-4H3
InChIKeyANZOIHOYLOLSBR-UHFFFAOYSA-N
XLogP5.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate
CID 171077476
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 176798709
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
CID 176798952
2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid
CID 171076151
ethyl 6-iodo-2-methyl-2-phenylhexanoate
CID 142212090
2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
CID 174260329
ethyl (2S)-3-hydroxy-2-methyl-2-(3-phenylphenyl)propanoate
CID 155818764
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate?
The IUPAC name of benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate (CID 171077411) is benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate.
What is the SMILES notation for benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate?
The canonical SMILES for benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate is CCOC(=O)CCc1cccc(C(C)(CCCCC(C)(C)CO)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate?
The InChIKey is ANZOIHOYLOLSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5/c1-5-33-26(31)17-16-23-14-11-15-25(20-23)29(4,19-10-9-18-28(2,3)22-30)27(32)34-21-24-12-7-6-8-13-24/h6-8,11-15,20,30H,5,9-10,16-19,21-22H2,1-4H3.
What are the key properties of benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate?
benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate has a molecular weight of 468.63 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate is sourced from PubChem (CID 171077411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).