1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate

C24H38O5 — CID 91718732

IUPAC1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C24H38O5/c1-3-4-5-6-10-18-28-23(25)14-11-15-24(26)29-20-17-22(16-19-27-2)21-12-8-7-9-13-21/h7-9,12-13,22H,3-6,10-11,14-20H2,1-2H3
InChIKeyFQLXKEWBKOECGV-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.42
Rot. Bonds17

About 1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate

1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate (PubChem CID 91718732) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
PubChem CID91718732
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C24H38O5/c1-3-4-5-6-10-18-28-23(25)14-11-15-24(26)29-20-17-22(16-19-27-2)21-12-8-7-9-13-21/h7-9,12-13,22H,3-6,10-11,14-20H2,1-2H3
InChIKeyFQLXKEWBKOECGV-UHFFFAOYSA-N
XLogP5.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
CID 91718798
1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate
CID 91718809
1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705595
butyl 5-phenylheptanoate
CID 175289062
bis(3-phenyldecyl) carbonate
CID 67180027
7-phenyldodecyl hydrogen carbonate
CID 67181032
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
5-phenylhexyl hexanoate
CID 101292580
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
octyl 4-amino-3-phenylbutanoate
CID 69403918
3-phenylbutyl pentanoate
CID 101292557
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate (CID 91718732) is 1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate is CCCCCCCOC(=O)CCCC(=O)OCCC(CCOC)c1ccccc1.
What is the InChIKey of 1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate?
The InChIKey is FQLXKEWBKOECGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-3-4-5-6-10-18-28-23(25)14-11-15-24(26)29-20-17-22(16-19-27-2)21-12-8-7-9-13-21/h7-9,12-13,22H,3-6,10-11,14-20H2,1-2H3.
What are the key properties of 1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate?
1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate has a molecular weight of 406.56 g/mol, XLogP of 5.42, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate is sourced from PubChem (CID 91718732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).