2,3-diethyl-2-pentadec-14-enylbutanedioic acid

C23H42O4 — CID 88816281

IUPAC2,3-diethyl-2-pentadec-14-enylbutanedioic acid
SMILESC=CCCCCCCCCCCCCCC(CC)(C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C23H42O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23(6-3,22(26)27)20(5-2)21(24)25/h4,20H,1,5-19H2,2-3H3,(H,24,25)(H,26,27)
InChIKeyFPHILZBCXBWRDG-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.84
Rot. Bonds19

About 2,3-diethyl-2-pentadec-14-enylbutanedioic acid

2,3-diethyl-2-pentadec-14-enylbutanedioic acid (PubChem CID 88816281) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2,3-diethyl-2-pentadec-14-enylbutanedioic acid.

Molecular Properties

Compound Name2,3-diethyl-2-pentadec-14-enylbutanedioic acid
PubChem CID88816281
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name2,3-diethyl-2-pentadec-14-enylbutanedioic acid
SMILESC=CCCCCCCCCCCCCCC(CC)(C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C23H42O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23(6-3,22(26)27)20(5-2)21(24)25/h4,20H,1,5-19H2,2-3H3,(H,24,25)(H,26,27)
InChIKeyFPHILZBCXBWRDG-UHFFFAOYSA-N
XLogP6.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-fluoronon-8-enoic acid
CID 166852620
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
2-methyl-2-propyldec-9-enoic acid
CID 151821272
2-amino-2-methyldec-9-enoic acid
CID 76833646
2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid
CID 87866070
2,2-diethylhex-5-enoic acid
CID 79006641
2-amino-2-ethenylnon-8-enoic acid
CID 156562405
(3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid
CID 99927051
(2R)-2-methyl-2-(methylamino)dec-9-enoic acid
CID 131871099
3-ethyltridec-12-en-3-yl acetate
CID 15415275
acetic acid;oct-1-ene
CID 159976970
(2R)-2-methylnon-8-enoic acid
CID 129385535

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-2-pentadec-14-enylbutanedioic acid?
The IUPAC name of 2,3-diethyl-2-pentadec-14-enylbutanedioic acid (CID 88816281) is 2,3-diethyl-2-pentadec-14-enylbutanedioic acid.
What is the SMILES notation for 2,3-diethyl-2-pentadec-14-enylbutanedioic acid?
The canonical SMILES for 2,3-diethyl-2-pentadec-14-enylbutanedioic acid is C=CCCCCCCCCCCCCCC(CC)(C(=O)O)C(CC)C(=O)O.
What is the InChIKey of 2,3-diethyl-2-pentadec-14-enylbutanedioic acid?
The InChIKey is FPHILZBCXBWRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23(6-3,22(26)27)20(5-2)21(24)25/h4,20H,1,5-19H2,2-3H3,(H,24,25)(H,26,27).
What are the key properties of 2,3-diethyl-2-pentadec-14-enylbutanedioic acid?
2,3-diethyl-2-pentadec-14-enylbutanedioic acid has a molecular weight of 382.59 g/mol, XLogP of 6.84, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-2-pentadec-14-enylbutanedioic acid is sourced from PubChem (CID 88816281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).