octadecan-1-amine;prop-2-enoic acid

C21H43NO2 — CID 10427444

IUPACoctadecan-1-amine;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C18H39N.C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3(4)5/h2-19H2,1H3;2H,1H2,(H,4,5)
InChIKeyBEKUVFVWMOWLHR-UHFFFAOYSA-N
MW341.58 g/mol
LogP6.46
Rot. Bonds17

About octadecan-1-amine;prop-2-enoic acid

octadecan-1-amine;prop-2-enoic acid (PubChem CID 10427444) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is octadecan-1-amine;prop-2-enoic acid.

Molecular Properties

Compound Nameoctadecan-1-amine;prop-2-enoic acid
PubChem CID10427444
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Nameoctadecan-1-amine;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C18H39N.C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3(4)5/h2-19H2,1H3;2H,1H2,(H,4,5)
InChIKeyBEKUVFVWMOWLHR-UHFFFAOYSA-N
XLogP6.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 56.46
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

dodecan-1-amine;prop-2-enoic acid
CID 87328751
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
decan-1-amine;prop-2-enamide
CID 162009588
acetic acid;hexan-1-amine
CID 174564294
carbamic acid;hexan-1-amine
CID 158177123
acetic acid;hexacosan-1-amine
CID 172814522
octadecan-1-ol;prop-2-enoic acid
CID 88814637
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
octan-1-amine;propanoic acid
CID 87949597
butan-1-ol;prop-2-enoic acid
CID 18402454
hexadecan-1-amine;propan-2-one
CID 175396285

Frequently Asked Questions

What is the IUPAC name of octadecan-1-amine;prop-2-enoic acid?
The IUPAC name of octadecan-1-amine;prop-2-enoic acid (CID 10427444) is octadecan-1-amine;prop-2-enoic acid.
What is the SMILES notation for octadecan-1-amine;prop-2-enoic acid?
The canonical SMILES for octadecan-1-amine;prop-2-enoic acid is C=CC(=O)O.CCCCCCCCCCCCCCCCCCN.
What is the InChIKey of octadecan-1-amine;prop-2-enoic acid?
The InChIKey is BEKUVFVWMOWLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3(4)5/h2-19H2,1H3;2H,1H2,(H,4,5).
What are the key properties of octadecan-1-amine;prop-2-enoic acid?
octadecan-1-amine;prop-2-enoic acid has a molecular weight of 341.58 g/mol, XLogP of 6.46, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-1-amine;prop-2-enoic acid is sourced from PubChem (CID 10427444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).