2-dodecyl-3-(22-methyltricosyl)butanedioic acid

C40H78O4 — CID 139823859

IUPAC2-dodecyl-3-(22-methyltricosyl)butanedioic acid
SMILESCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C40H78O4/c1-4-5-6-7-8-9-22-25-28-31-34-37(39(41)42)38(40(43)44)35-32-29-26-23-20-18-16-14-12-10-11-13-15-17-19-21-24-27-30-33-36(2)3/h36-38H,4-35H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyGVLPCJIUGCJWKK-UHFFFAOYSA-N
MW623.06 g/mol
LogP13.55
Rot. Bonds36

About 2-dodecyl-3-(22-methyltricosyl)butanedioic acid

2-dodecyl-3-(22-methyltricosyl)butanedioic acid (PubChem CID 139823859) has the molecular formula C40H78O4 and a molecular weight of 623.06 g/mol. Its IUPAC name is 2-dodecyl-3-(22-methyltricosyl)butanedioic acid.

Molecular Properties

Compound Name2-dodecyl-3-(22-methyltricosyl)butanedioic acid
PubChem CID139823859
Molecular FormulaC40H78O4
Molecular Weight623.06 g/mol
Exact Mass622.59
IUPAC Name2-dodecyl-3-(22-methyltricosyl)butanedioic acid
SMILESCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C40H78O4/c1-4-5-6-7-8-9-22-25-28-31-34-37(39(41)42)38(40(43)44)35-32-29-26-23-20-18-16-14-12-10-11-13-15-17-19-21-24-27-30-33-36(2)3/h36-38H,4-35H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyGVLPCJIUGCJWKK-UHFFFAOYSA-N
XLogP13.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 513.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-methyl-3-octadecylbutanedioic acid
CID 21183584
2-methylnonadecane;propan-2-one
CID 141405407
2-butan-2-ylpentadecanoic acid
CID 87442316
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-icosan-9-ylhexadecanoic acid
CID 87113563
2-decyl-3-hexyldodecanoic acid
CID 23064818
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
2-octadecan-7-ylhexadecanoic acid
CID 57023250

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-(22-methyltricosyl)butanedioic acid?
The IUPAC name of 2-dodecyl-3-(22-methyltricosyl)butanedioic acid (CID 139823859) is 2-dodecyl-3-(22-methyltricosyl)butanedioic acid.
What is the SMILES notation for 2-dodecyl-3-(22-methyltricosyl)butanedioic acid?
The canonical SMILES for 2-dodecyl-3-(22-methyltricosyl)butanedioic acid is CCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 2-dodecyl-3-(22-methyltricosyl)butanedioic acid?
The InChIKey is GVLPCJIUGCJWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O4/c1-4-5-6-7-8-9-22-25-28-31-34-37(39(41)42)38(40(43)44)35-32-29-26-23-20-18-16-14-12-10-11-13-15-17-19-21-24-27-30-33-36(2)3/h36-38H,4-35H2,1-3H3,(H,41,42)(H,43,44).
What are the key properties of 2-dodecyl-3-(22-methyltricosyl)butanedioic acid?
2-dodecyl-3-(22-methyltricosyl)butanedioic acid has a molecular weight of 623.06 g/mol, XLogP of 13.55, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-(22-methyltricosyl)butanedioic acid is sourced from PubChem (CID 139823859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).