4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate

C19H36O4 — CID 91701966

IUPAC4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OC(C)CC(C)C
InChIInChI=1S/C19H36O4/c1-5-6-7-8-9-10-11-14-22-18(20)12-13-19(21)23-17(4)15-16(2)3/h16-17H,5-15H2,1-4H3
InChIKeyQDPFQJZCPRLLKN-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.04
Rot. Bonds14

About 4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate

4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate (PubChem CID 91701966) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate.

Molecular Properties

Compound Name4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
PubChem CID91701966
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OC(C)CC(C)C
InChIInChI=1S/C19H36O4/c1-5-6-7-8-9-10-11-14-22-18(20)12-13-19(21)23-17(4)15-16(2)3/h16-17H,5-15H2,1-4H3
InChIKeyQDPFQJZCPRLLKN-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
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

1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate
CID 91710549
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate
CID 91710544
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate?
The IUPAC name of 4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate (CID 91701966) is 4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate.
What is the SMILES notation for 4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate?
The canonical SMILES for 4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate is CCCCCCCCCOC(=O)CCC(=O)OC(C)CC(C)C.
What is the InChIKey of 4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate?
The InChIKey is QDPFQJZCPRLLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-6-7-8-9-10-11-14-22-18(20)12-13-19(21)23-17(4)15-16(2)3/h16-17H,5-15H2,1-4H3.
What are the key properties of 4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate?
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate has a molecular weight of 328.49 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate is sourced from PubChem (CID 91701966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).