1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate

C20H30O5 — CID 91718798

IUPAC1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
SMILESCCCCOC(=O)CCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C20H30O5/c1-3-4-14-24-19(21)10-11-20(22)25-16-13-18(12-15-23-2)17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3
InChIKeyNEQICJKUOGUOMR-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.86
Rot. Bonds13

About 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate

1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate (PubChem CID 91718798) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
PubChem CID91718798
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
SMILESCCCCOC(=O)CCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C20H30O5/c1-3-4-14-24-19(21)10-11-20(22)25-16-13-18(12-15-23-2)17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3
InChIKeyNEQICJKUOGUOMR-UHFFFAOYSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
CID 91718732
1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate
CID 91718809
butyl 5-phenylheptanoate
CID 175289062
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
bis(3-phenyldecyl) carbonate
CID 67180027
3-phenylbutyl pentanoate
CID 101292557
1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
CID 91702800
7-phenyldodecyl hydrogen carbonate
CID 67181032
2-phenylpentyl pentanoate
CID 101292559
5-phenylhexyl hexanoate
CID 101292580
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
octyl 4-amino-3-phenylbutanoate
CID 69403918

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate?
The IUPAC name of 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate (CID 91718798) is 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate?
The canonical SMILES for 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate is CCCCOC(=O)CCC(=O)OCCC(CCOC)c1ccccc1.
What is the InChIKey of 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate?
The InChIKey is NEQICJKUOGUOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-4-14-24-19(21)10-11-20(22)25-16-13-18(12-15-23-2)17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3.
What are the key properties of 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate?
1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate has a molecular weight of 350.46 g/mol, XLogP of 3.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate is sourced from PubChem (CID 91718798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).