2-[(diheptylamino)methyl]prop-2-enoic acid

C18H35NO2 — CID 87504555

IUPAC2-[(diheptylamino)methyl]prop-2-enoic acid
SMILESC=C(CN(CCCCCCC)CCCCCCC)C(=O)O
InChIInChI=1S/C18H35NO2/c1-4-6-8-10-12-14-19(16-17(3)18(20)21)15-13-11-9-7-5-2/h3-16H2,1-2H3,(H,20,21)
InChIKeyCPMWLWRRFXWROV-UHFFFAOYSA-N
MW297.48 g/mol
LogP4.87
Rot. Bonds15

About 2-[(diheptylamino)methyl]prop-2-enoic acid

2-[(diheptylamino)methyl]prop-2-enoic acid (PubChem CID 87504555) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is 2-[(diheptylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(diheptylamino)methyl]prop-2-enoic acid
PubChem CID87504555
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name2-[(diheptylamino)methyl]prop-2-enoic acid
SMILESC=C(CN(CCCCCCC)CCCCCCC)C(=O)O
InChIInChI=1S/C18H35NO2/c1-4-6-8-10-12-14-19(16-17(3)18(20)21)15-13-11-9-7-5-2/h3-16H2,1-2H3,(H,20,21)
InChIKeyCPMWLWRRFXWROV-UHFFFAOYSA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 54.87
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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Related Compounds

4-(dihexylamino)-2-methylidenebutanoic acid
CID 54357423
5-(dioctylamino)-2-methylidenepentanoic acid
CID 22725816
2-[di(pentadecyl)amino]acetic acid
CID 101313622
2-[propyl(undecyl)amino]acetic acid
CID 146831092
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586
14-(diethylamino)-2-methylidenetetradecanoic acid
CID 54053311
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
lithium 2-[di(tridecyl)amino]acetate
CID 101313614
lithium 2-[di(tetradecyl)amino]acetate
CID 101313618
lithium 2-(dioctadecylamino)acetate
CID 101313636

Frequently Asked Questions

What is the IUPAC name of 2-[(diheptylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(diheptylamino)methyl]prop-2-enoic acid (CID 87504555) is 2-[(diheptylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(diheptylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(diheptylamino)methyl]prop-2-enoic acid is C=C(CN(CCCCCCC)CCCCCCC)C(=O)O.
What is the InChIKey of 2-[(diheptylamino)methyl]prop-2-enoic acid?
The InChIKey is CPMWLWRRFXWROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2/c1-4-6-8-10-12-14-19(16-17(3)18(20)21)15-13-11-9-7-5-2/h3-16H2,1-2H3,(H,20,21).
What are the key properties of 2-[(diheptylamino)methyl]prop-2-enoic acid?
2-[(diheptylamino)methyl]prop-2-enoic acid has a molecular weight of 297.48 g/mol, XLogP of 4.87, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(diheptylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 87504555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).