2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid

C30H55NO4 — CID 88750906

IUPAC2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=C(CCCN(C)C)C(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C30H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-35-30(34)27(2)23-24-28(29(32)33)22-21-25-31(3)4/h24H,2,5-23,25-26H2,1,3-4H3,(H,32,33)
InChIKeyKRYZWDKSRQZQCQ-UHFFFAOYSA-N
MW493.77 g/mol
LogP8.09
Rot. Bonds25

About 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid

2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid (PubChem CID 88750906) has the molecular formula C30H55NO4 and a molecular weight of 493.77 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid
PubChem CID88750906
Molecular FormulaC30H55NO4
Molecular Weight493.77 g/mol
Exact Mass493.41
IUPAC Name2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=C(CCCN(C)C)C(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C30H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-35-30(34)27(2)23-24-28(29(32)33)22-21-25-31(3)4/h24H,2,5-23,25-26H2,1,3-4H3,(H,32,33)
InChIKeyKRYZWDKSRQZQCQ-UHFFFAOYSA-N
XLogP8.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.77
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-methylidene-2-tridecylhex-2-enedioic acid
CID 88738704
3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid
CID 87756267
2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid
CID 67600613
nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
octadecyl 2-methylideneicosanoate
CID 57219526
nonyl 2-methylidenepentanoate
CID 90751965
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid
CID 174736475
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid?
The IUPAC name of 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid (CID 88750906) is 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid is C=C(CC=C(CCCN(C)C)C(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid?
The InChIKey is KRYZWDKSRQZQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-35-30(34)27(2)23-24-28(29(32)33)22-21-25-31(3)4/h24H,2,5-23,25-26H2,1,3-4H3,(H,32,33).
What are the key properties of 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid?
2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid has a molecular weight of 493.77 g/mol, XLogP of 8.09, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid is sourced from PubChem (CID 88750906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).