diethyl 2-octan-3-ylbutanedioate

C16H30O4 — CID 174947656

IUPACdiethyl 2-octan-3-ylbutanedioate
SMILESCCCCCC(CC)C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-5-9-10-11-13(6-2)14(16(18)20-8-4)12-15(17)19-7-3/h13-14H,5-12H2,1-4H3
InChIKeyVWKGRTDCEXXTBR-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.73
Rot. Bonds11

About diethyl 2-octan-3-ylbutanedioate

diethyl 2-octan-3-ylbutanedioate (PubChem CID 174947656) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is diethyl 2-octan-3-ylbutanedioate.

Molecular Properties

Compound Namediethyl 2-octan-3-ylbutanedioate
PubChem CID174947656
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namediethyl 2-octan-3-ylbutanedioate
SMILESCCCCCC(CC)C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-5-9-10-11-13(6-2)14(16(18)20-8-4)12-15(17)19-7-3/h13-14H,5-12H2,1-4H3
InChIKeyVWKGRTDCEXXTBR-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.73
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

hexadecyl 2-octan-3-ylhexadecanoate
CID 175358963
ethyl 3-ethyl-2-methylheptanoate
CID 144913747
ethyl 3-butylnonanoate
CID 131636821
carbon dioxide;triethyl hexane-1,2,3-tricarboxylate
CID 161249690
3-ethyl-2-(hydroxymethyl)octanoic acid
CID 87114764
diethyl 2-octylbutanedioate
CID 15054026
ethyl 3-(1-hydroxyethyl)heptanoate
CID 154713788
ethyl 3-sulfanyldecanoate
CID 54128261
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
ethyl 2,4-di(propan-2-yl)tetradecanoate
CID 175399159
ethyl (3R,5R)-3,5-dihydroxydecanoate
CID 121009238
dibutyl 2,3-diethylhexadecanedioate
CID 87116360

Frequently Asked Questions

What is the IUPAC name of diethyl 2-octan-3-ylbutanedioate?
The IUPAC name of diethyl 2-octan-3-ylbutanedioate (CID 174947656) is diethyl 2-octan-3-ylbutanedioate.
What is the SMILES notation for diethyl 2-octan-3-ylbutanedioate?
The canonical SMILES for diethyl 2-octan-3-ylbutanedioate is CCCCCC(CC)C(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-octan-3-ylbutanedioate?
The InChIKey is VWKGRTDCEXXTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-9-10-11-13(6-2)14(16(18)20-8-4)12-15(17)19-7-3/h13-14H,5-12H2,1-4H3.
What are the key properties of diethyl 2-octan-3-ylbutanedioate?
diethyl 2-octan-3-ylbutanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-octan-3-ylbutanedioate is sourced from PubChem (CID 174947656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).