3-(dimethylamino)octadecan-2-yl prop-2-enoate

C23H45NO2 — CID 175167582

IUPAC3-(dimethylamino)octadecan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(CCCCCCCCCCCCCCC)N(C)C
InChIInChI=1S/C23H45NO2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(4)5)21(3)26-23(25)7-2/h7,21-22H,2,6,8-20H2,1,3-5H3
InChIKeyHKVICSLLUUSWTC-UHFFFAOYSA-N
MW367.62 g/mol
LogP6.52
Rot. Bonds18

About 3-(dimethylamino)octadecan-2-yl prop-2-enoate

3-(dimethylamino)octadecan-2-yl prop-2-enoate (PubChem CID 175167582) has the molecular formula C23H45NO2 and a molecular weight of 367.62 g/mol. Its IUPAC name is 3-(dimethylamino)octadecan-2-yl prop-2-enoate.

Molecular Properties

Compound Name3-(dimethylamino)octadecan-2-yl prop-2-enoate
PubChem CID175167582
Molecular FormulaC23H45NO2
Molecular Weight367.62 g/mol
Exact Mass367.35
IUPAC Name3-(dimethylamino)octadecan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(CCCCCCCCCCCCCCC)N(C)C
InChIInChI=1S/C23H45NO2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(4)5)21(3)26-23(25)7-2/h7,21-22H,2,6,8-20H2,1,3-5H3
InChIKeyHKVICSLLUUSWTC-UHFFFAOYSA-N
XLogP6.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)octadecan-2-yl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)octadecan-2-yl prop-2-enoate?
The IUPAC name of 3-(dimethylamino)octadecan-2-yl prop-2-enoate (CID 175167582) is 3-(dimethylamino)octadecan-2-yl prop-2-enoate.
What is the SMILES notation for 3-(dimethylamino)octadecan-2-yl prop-2-enoate?
The canonical SMILES for 3-(dimethylamino)octadecan-2-yl prop-2-enoate is C=CC(=O)OC(C)C(CCCCCCCCCCCCCCC)N(C)C.
What is the InChIKey of 3-(dimethylamino)octadecan-2-yl prop-2-enoate?
The InChIKey is HKVICSLLUUSWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(4)5)21(3)26-23(25)7-2/h7,21-22H,2,6,8-20H2,1,3-5H3.
What are the key properties of 3-(dimethylamino)octadecan-2-yl prop-2-enoate?
3-(dimethylamino)octadecan-2-yl prop-2-enoate has a molecular weight of 367.62 g/mol, XLogP of 6.52, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)octadecan-2-yl prop-2-enoate is sourced from PubChem (CID 175167582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).