diethyl 2-heptylpentanedioate

C16H30O4 — CID 134916732

IUPACdiethyl 2-heptylpentanedioate
SMILESCCCCCCCC(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-4-7-8-9-10-11-14(16(18)20-6-3)12-13-15(17)19-5-2/h14H,4-13H2,1-3H3
InChIKeyAFBXBHNATKAFFP-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.87
Rot. Bonds12

About diethyl 2-heptylpentanedioate

diethyl 2-heptylpentanedioate (PubChem CID 134916732) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is diethyl 2-heptylpentanedioate.

Molecular Properties

Compound Namediethyl 2-heptylpentanedioate
PubChem CID134916732
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namediethyl 2-heptylpentanedioate
SMILESCCCCCCCC(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-4-7-8-9-10-11-14(16(18)20-6-3)12-13-15(17)19-5-2/h14H,4-13H2,1-3H3
InChIKeyAFBXBHNATKAFFP-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.87
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

Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Diisononyl Adipate
CID 6427097
Di-2-ethylhexyl sebacate
CID 31218
Diisooctyl Sebacate
CID 117949
2-Ethylhexyl stearate
CID 13132266
Ethylhexyl Palmitate
CID 62851
Dodecanoic acid, 2-ethylhexyl ester
CID 89309
Octyldodecyl Stearate
CID 90834
Octyldodecyl Myristate
CID 90835
Isodecyl Stearate
CID 94422
Isodecyl Palmitate
CID 100991

Frequently Asked Questions

What is the IUPAC name of diethyl 2-heptylpentanedioate?
The IUPAC name of diethyl 2-heptylpentanedioate (CID 134916732) is diethyl 2-heptylpentanedioate.
What is the SMILES notation for diethyl 2-heptylpentanedioate?
The canonical SMILES for diethyl 2-heptylpentanedioate is CCCCCCCC(CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-heptylpentanedioate?
The InChIKey is AFBXBHNATKAFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-7-8-9-10-11-14(16(18)20-6-3)12-13-15(17)19-5-2/h14H,4-13H2,1-3H3.
What are the key properties of diethyl 2-heptylpentanedioate?
diethyl 2-heptylpentanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-heptylpentanedioate is sourced from PubChem (CID 134916732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).