dipentyl 2,2,3,3-tetramethylbutanedioate

C18H34O4 — CID 151610972

IUPACdipentyl 2,2,3,3-tetramethylbutanedioate
SMILESCCCCCOC(=O)C(C)(C)C(C)(C)C(=O)OCCCCC
InChIInChI=1S/C18H34O4/c1-7-9-11-13-21-15(19)17(3,4)18(5,6)16(20)22-14-12-10-8-2/h7-14H2,1-6H3
InChIKeyQMMFAXZYAFWTAR-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.51
Rot. Bonds11

About dipentyl 2,2,3,3-tetramethylbutanedioate

dipentyl 2,2,3,3-tetramethylbutanedioate (PubChem CID 151610972) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is dipentyl 2,2,3,3-tetramethylbutanedioate.

Molecular Properties

Compound Namedipentyl 2,2,3,3-tetramethylbutanedioate
PubChem CID151610972
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namedipentyl 2,2,3,3-tetramethylbutanedioate
SMILESCCCCCOC(=O)C(C)(C)C(C)(C)C(=O)OCCCCC
InChIInChI=1S/C18H34O4/c1-7-9-11-13-21-15(19)17(3,4)18(5,6)16(20)22-14-12-10-8-2/h7-14H2,1-6H3
InChIKeyQMMFAXZYAFWTAR-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.51
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

dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
hexyl 3,3,3-trichloro-2,2-dimethylpropanoate
CID 15001330
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
pentyl 2,2-dimethylbutanoate
CID 59940538
undecyl 2-bromo-2-methylpropanoate
CID 87551125

Frequently Asked Questions

What is the IUPAC name of dipentyl 2,2,3,3-tetramethylbutanedioate?
The IUPAC name of dipentyl 2,2,3,3-tetramethylbutanedioate (CID 151610972) is dipentyl 2,2,3,3-tetramethylbutanedioate.
What is the SMILES notation for dipentyl 2,2,3,3-tetramethylbutanedioate?
The canonical SMILES for dipentyl 2,2,3,3-tetramethylbutanedioate is CCCCCOC(=O)C(C)(C)C(C)(C)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2,2,3,3-tetramethylbutanedioate?
The InChIKey is QMMFAXZYAFWTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-7-9-11-13-21-15(19)17(3,4)18(5,6)16(20)22-14-12-10-8-2/h7-14H2,1-6H3.
What are the key properties of dipentyl 2,2,3,3-tetramethylbutanedioate?
dipentyl 2,2,3,3-tetramethylbutanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2,2,3,3-tetramethylbutanedioate is sourced from PubChem (CID 151610972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).