10-O-(4-methylpentyl) 1-O-propyl decanedioate

C19H36O4 — CID 91736244

IUPAC10-O-(4-methylpentyl) 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C19H36O4/c1-4-15-22-18(20)13-9-7-5-6-8-10-14-19(21)23-16-11-12-17(2)3/h17H,4-16H2,1-3H3
InChIKeyREDJEMXRPWYNKV-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.04
Rot. Bonds15

About 10-O-(4-methylpentyl) 1-O-propyl decanedioate

10-O-(4-methylpentyl) 1-O-propyl decanedioate (PubChem CID 91736244) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 10-O-(4-methylpentyl) 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-(4-methylpentyl) 1-O-propyl decanedioate
PubChem CID91736244
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name10-O-(4-methylpentyl) 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C19H36O4/c1-4-15-22-18(20)13-9-7-5-6-8-10-14-19(21)23-16-11-12-17(2)3/h17H,4-16H2,1-3H3
InChIKeyREDJEMXRPWYNKV-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 10-methylundecanoate
CID 138489997
bis(4-methylpentyl) heptadecanedioate
CID 87117081
1-O-decyl 10-O-(4-methylpentyl) decanedioate
CID 91729383
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018
4-methylpentyl 16-methylheptadecanoate
CID 118937191
butyl 10-methylundecanoate
CID 123469590
butyl 15-methylhexadecanoate
CID 91692813
tetradecyl 9-methyldecanoate
CID 139914511
tridecyl 8-methylnonanoate
CID 139914405
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
nonyl 14-methylpentadecanoate
CID 139914382

Frequently Asked Questions

What is the IUPAC name of 10-O-(4-methylpentyl) 1-O-propyl decanedioate?
The IUPAC name of 10-O-(4-methylpentyl) 1-O-propyl decanedioate (CID 91736244) is 10-O-(4-methylpentyl) 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-(4-methylpentyl) 1-O-propyl decanedioate?
The canonical SMILES for 10-O-(4-methylpentyl) 1-O-propyl decanedioate is CCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 10-O-(4-methylpentyl) 1-O-propyl decanedioate?
The InChIKey is REDJEMXRPWYNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-4-15-22-18(20)13-9-7-5-6-8-10-14-19(21)23-16-11-12-17(2)3/h17H,4-16H2,1-3H3.
What are the key properties of 10-O-(4-methylpentyl) 1-O-propyl decanedioate?
10-O-(4-methylpentyl) 1-O-propyl decanedioate has a molecular weight of 328.49 g/mol, XLogP of 5.04, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(4-methylpentyl) 1-O-propyl decanedioate is sourced from PubChem (CID 91736244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).