1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate

C19H36O4 — CID 91701634

IUPAC1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C19H36O4/c1-6-7-8-9-10-13-22-17(20)11-12-18(21)23-15-16(2)14-19(3,4)5/h16H,6-15H2,1-5H3
InChIKeyDVDAHQPQYOSPKR-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.90
Rot. Bonds12

About 1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate

1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate (PubChem CID 91701634) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
PubChem CID91701634
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C19H36O4/c1-6-7-8-9-10-13-22-17(20)11-12-18(21)23-15-16(2)14-19(3,4)5/h16H,6-15H2,1-5H3
InChIKeyDVDAHQPQYOSPKR-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.90
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-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91702711
pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693160
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
CID 91706043
butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693159
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The IUPAC name of 1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate (CID 91701634) is 1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate.
What is the SMILES notation for 1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The canonical SMILES for 1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate is CCCCCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of 1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The InChIKey is DVDAHQPQYOSPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-6-7-8-9-10-13-22-17(20)11-12-18(21)23-15-16(2)14-19(3,4)5/h16H,6-15H2,1-5H3.
What are the key properties of 1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate has a molecular weight of 328.49 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate is sourced from PubChem (CID 91701634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).