1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate

C24H38O5 — CID 91712325

IUPAC1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCC(=O)Oc1ccccc1OC
InChIInChI=1S/C24H38O5/c1-3-4-5-6-7-8-9-15-20-28-23(25)18-11-10-12-19-24(26)29-22-17-14-13-16-21(22)27-2/h13-14,16-17H,3-12,15,18-20H2,1-2H3
InChIKeyQMDUZTQYBVLMPF-UHFFFAOYSA-N
MW406.56 g/mol
LogP6.24
Rot. Bonds17

About 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate

1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate (PubChem CID 91712325) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate.

Molecular Properties

Compound Name1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
PubChem CID91712325
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCC(=O)Oc1ccccc1OC
InChIInChI=1S/C24H38O5/c1-3-4-5-6-7-8-9-15-20-28-23(25)18-11-10-12-19-24(26)29-22-17-14-13-16-21(22)27-2/h13-14,16-17H,3-12,15,18-20H2,1-2H3
InChIKeyQMDUZTQYBVLMPF-UHFFFAOYSA-N
XLogP6.24
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 ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate 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

(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate?
The IUPAC name of 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate (CID 91712325) is 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate.
What is the SMILES notation for 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate?
The canonical SMILES for 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate is CCCCCCCCCCOC(=O)CCCCCC(=O)Oc1ccccc1OC.
What is the InChIKey of 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate?
The InChIKey is QMDUZTQYBVLMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-3-4-5-6-7-8-9-15-20-28-23(25)18-11-10-12-19-24(26)29-22-17-14-13-16-21(22)27-2/h13-14,16-17H,3-12,15,18-20H2,1-2H3.
What are the key properties of 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate?
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate has a molecular weight of 406.56 g/mol, XLogP of 6.24, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate is sourced from PubChem (CID 91712325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).