1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate

C43H82O7 — CID 141102946

IUPAC1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate
SMILESCCCCCCCCCCOC(=O)C(CCCC(C)CCCC(C)CCOC(=O)OCCCCCCCC)C(=O)OCCCCCCCCC
InChIInChI=1S/C43H82O7/c1-6-9-12-15-18-20-23-25-35-48-42(45)40(41(44)47-34-24-22-19-16-13-10-7-2)32-28-31-38(4)29-27-30-39(5)33-37-50-43(46)49-36-26-21-17-14-11-8-3/h38-40H,6-37H2,1-5H3
InChIKeyZXSMQOBHKYHQBJ-UHFFFAOYSA-N
MW711.12 g/mol
LogP13.10
Rot. Bonds37

About 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate

1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate (PubChem CID 141102946) has the molecular formula C43H82O7 and a molecular weight of 711.12 g/mol. Its IUPAC name is 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate
PubChem CID141102946
Molecular FormulaC43H82O7
Molecular Weight711.12 g/mol
Exact Mass710.61
IUPAC Name1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate
SMILESCCCCCCCCCCOC(=O)C(CCCC(C)CCCC(C)CCOC(=O)OCCCCCCCC)C(=O)OCCCCCCCCC
InChIInChI=1S/C43H82O7/c1-6-9-12-15-18-20-23-25-35-48-42(45)40(41(44)47-34-24-22-19-16-13-10-7-2)32-28-31-38(4)29-27-30-39(5)33-37-50-43(46)49-36-26-21-17-14-11-8-3/h38-40H,6-37H2,1-5H3
InChIKeyZXSMQOBHKYHQBJ-UHFFFAOYSA-N
XLogP13.10
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.12
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate 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

dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
2-methylpentyl pentyl carbonate
CID 129191725
1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91691790
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate?
The IUPAC name of 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate (CID 141102946) is 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate.
What is the SMILES notation for 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate?
The canonical SMILES for 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate is CCCCCCCCCCOC(=O)C(CCCC(C)CCCC(C)CCOC(=O)OCCCCCCCC)C(=O)OCCCCCCCCC.
What is the InChIKey of 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate?
The InChIKey is ZXSMQOBHKYHQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O7/c1-6-9-12-15-18-20-23-25-35-48-42(45)40(41(44)47-34-24-22-19-16-13-10-7-2)32-28-31-38(4)29-27-30-39(5)33-37-50-43(46)49-36-26-21-17-14-11-8-3/h38-40H,6-37H2,1-5H3.
What are the key properties of 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate?
1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate has a molecular weight of 711.12 g/mol, XLogP of 13.10, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate is sourced from PubChem (CID 141102946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).