2-decyl-3-(3-methylbutyl)but-2-enedioic acid

C19H34O4 — CID 91206427

IUPAC2-decyl-3-(3-methylbutyl)but-2-enedioic acid
SMILESCCCCCCCCCCC(C(=O)O)=C(CCC(C)C)C(=O)O
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-16(18(20)21)17(19(22)23)14-13-15(2)3/h15H,4-14H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyZCAHRITXXIVEAT-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.42
Rot. Bonds14

About 2-decyl-3-(3-methylbutyl)but-2-enedioic acid

2-decyl-3-(3-methylbutyl)but-2-enedioic acid (PubChem CID 91206427) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-decyl-3-(3-methylbutyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-decyl-3-(3-methylbutyl)but-2-enedioic acid
PubChem CID91206427
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name2-decyl-3-(3-methylbutyl)but-2-enedioic acid
SMILESCCCCCCCCCCC(C(=O)O)=C(CCC(C)C)C(=O)O
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-16(18(20)21)17(19(22)23)14-13-15(2)3/h15H,4-14H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyZCAHRITXXIVEAT-UHFFFAOYSA-N
XLogP5.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2,3-bis(5-methyltridecyl)but-2-enedioic acid
CID 123233302
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
4-methylpentanoic acid;octanoic acid
CID 88696485
(Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid
CID 87107881
2-methyltetradecan-5-one
CID 19931308
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934

Frequently Asked Questions

What is the IUPAC name of 2-decyl-3-(3-methylbutyl)but-2-enedioic acid?
The IUPAC name of 2-decyl-3-(3-methylbutyl)but-2-enedioic acid (CID 91206427) is 2-decyl-3-(3-methylbutyl)but-2-enedioic acid.
What is the SMILES notation for 2-decyl-3-(3-methylbutyl)but-2-enedioic acid?
The canonical SMILES for 2-decyl-3-(3-methylbutyl)but-2-enedioic acid is CCCCCCCCCCC(C(=O)O)=C(CCC(C)C)C(=O)O.
What is the InChIKey of 2-decyl-3-(3-methylbutyl)but-2-enedioic acid?
The InChIKey is ZCAHRITXXIVEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-16(18(20)21)17(19(22)23)14-13-15(2)3/h15H,4-14H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-decyl-3-(3-methylbutyl)but-2-enedioic acid?
2-decyl-3-(3-methylbutyl)but-2-enedioic acid has a molecular weight of 326.48 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3-(3-methylbutyl)but-2-enedioic acid is sourced from PubChem (CID 91206427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).