4-(didodecylamino)-2-methylidenebutanoic acid

C29H57NO2 — CID 21311727

IUPAC4-(didodecylamino)-2-methylidenebutanoic acid
SMILESC=C(CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C29H57NO2/c1-4-6-8-10-12-14-16-18-20-22-25-30(27-24-28(3)29(31)32)26-23-21-19-17-15-13-11-9-7-5-2/h3-27H2,1-2H3,(H,31,32)
InChIKeyWCSSSCQOXRNLFW-UHFFFAOYSA-N
MW451.78 g/mol
LogP9.16
Rot. Bonds26

About 4-(didodecylamino)-2-methylidenebutanoic acid

4-(didodecylamino)-2-methylidenebutanoic acid (PubChem CID 21311727) has the molecular formula C29H57NO2 and a molecular weight of 451.78 g/mol. Its IUPAC name is 4-(didodecylamino)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(didodecylamino)-2-methylidenebutanoic acid
PubChem CID21311727
Molecular FormulaC29H57NO2
Molecular Weight451.78 g/mol
Exact Mass451.44
IUPAC Name4-(didodecylamino)-2-methylidenebutanoic acid
SMILESC=C(CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C29H57NO2/c1-4-6-8-10-12-14-16-18-20-22-25-30(27-24-28(3)29(31)32)26-23-21-19-17-15-13-11-9-7-5-2/h3-27H2,1-2H3,(H,31,32)
InChIKeyWCSSSCQOXRNLFW-UHFFFAOYSA-N
XLogP9.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 59.16
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(didodecylamino)-2-methylidenebutanoic acid?
The IUPAC name of 4-(didodecylamino)-2-methylidenebutanoic acid (CID 21311727) is 4-(didodecylamino)-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(didodecylamino)-2-methylidenebutanoic acid?
The canonical SMILES for 4-(didodecylamino)-2-methylidenebutanoic acid is C=C(CCN(CCCCCCCCCCCC)CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 4-(didodecylamino)-2-methylidenebutanoic acid?
The InChIKey is WCSSSCQOXRNLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO2/c1-4-6-8-10-12-14-16-18-20-22-25-30(27-24-28(3)29(31)32)26-23-21-19-17-15-13-11-9-7-5-2/h3-27H2,1-2H3,(H,31,32).
What are the key properties of 4-(didodecylamino)-2-methylidenebutanoic acid?
4-(didodecylamino)-2-methylidenebutanoic acid has a molecular weight of 451.78 g/mol, XLogP of 9.16, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(didodecylamino)-2-methylidenebutanoic acid is sourced from PubChem (CID 21311727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).