dihexyl 2,3-dihydroxybutanedioate

C16H30O6 — CID 13021195

IUPACdihexyl 2,3-dihydroxybutanedioate
SMILESCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCC
InChIInChI=1S/C16H30O6/c1-3-5-7-9-11-21-15(19)13(17)14(18)16(20)22-12-10-8-6-4-2/h13-14,17-18H,3-12H2,1-2H3
InChIKeyWCMMKSYUPQLQKB-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.96
Rot. Bonds13

About dihexyl 2,3-dihydroxybutanedioate

dihexyl 2,3-dihydroxybutanedioate (PubChem CID 13021195) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is dihexyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedihexyl 2,3-dihydroxybutanedioate
PubChem CID13021195
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Namedihexyl 2,3-dihydroxybutanedioate
SMILESCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCC
InChIInChI=1S/C16H30O6/c1-3-5-7-9-11-21-15(19)13(17)14(18)16(20)22-12-10-8-6-4-2/h13-14,17-18H,3-12H2,1-2H3
InChIKeyWCMMKSYUPQLQKB-UHFFFAOYSA-N
XLogP1.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
CID 173456836
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-chloro-2-hydroxyacetate
CID 174607709
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
tridecyl 2,3-dihydroxypropanoate
CID 141488973
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
hexyl 2-hydroxy-3,3-dimethylbutanoate
CID 174403415

Frequently Asked Questions

What is the IUPAC name of dihexyl 2,3-dihydroxybutanedioate?
The IUPAC name of dihexyl 2,3-dihydroxybutanedioate (CID 13021195) is dihexyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for dihexyl 2,3-dihydroxybutanedioate?
The canonical SMILES for dihexyl 2,3-dihydroxybutanedioate is CCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCC.
What is the InChIKey of dihexyl 2,3-dihydroxybutanedioate?
The InChIKey is WCMMKSYUPQLQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-3-5-7-9-11-21-15(19)13(17)14(18)16(20)22-12-10-8-6-4-2/h13-14,17-18H,3-12H2,1-2H3.
What are the key properties of dihexyl 2,3-dihydroxybutanedioate?
dihexyl 2,3-dihydroxybutanedioate has a molecular weight of 318.41 g/mol, XLogP of 1.96, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 13021195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).