5-(dimethylamino)pentyl hexa-2,4-dienoate

C13H23NO2 — CID 54421505

IUPAC5-(dimethylamino)pentyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCCCCCN(C)C
InChIInChI=1S/C13H23NO2/c1-4-5-7-10-13(15)16-12-9-6-8-11-14(2)3/h4-5,7,10H,6,8-9,11-12H2,1-3H3
InChIKeyWBDHYYFUTJSHDC-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.39
Rot. Bonds8

About 5-(dimethylamino)pentyl hexa-2,4-dienoate

5-(dimethylamino)pentyl hexa-2,4-dienoate (PubChem CID 54421505) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 5-(dimethylamino)pentyl hexa-2,4-dienoate.

Molecular Properties

Compound Name5-(dimethylamino)pentyl hexa-2,4-dienoate
PubChem CID54421505
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name5-(dimethylamino)pentyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCCCCCN(C)C
InChIInChI=1S/C13H23NO2/c1-4-5-7-10-13(15)16-12-9-6-8-11-14(2)3/h4-5,7,10H,6,8-9,11-12H2,1-3H3
InChIKeyWBDHYYFUTJSHDC-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.39
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
CID 87123530
5-(diethylamino)pentyl hexa-2,4-dienoate
CID 54508576
6-(diethylamino)hexyl (2E,4E)-hexa-2,4-dienoate
CID 21249786
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
potassium;butyl (2E,4E)-hexa-2,4-dienoate;hydride
CID 173308758
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814
diundecyl (2E,4E)-hexa-2,4-dienedioate
CID 87457796
5-(diethylamino)pentyl (E)-but-2-enoate
CID 87067527
4-[ethyl(methyl)amino]butyl (E)-but-2-enoate
CID 87067638
16-(dimethylamino)hexadecyl hydrogen carbonate
CID 177225064

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)pentyl hexa-2,4-dienoate?
The IUPAC name of 5-(dimethylamino)pentyl hexa-2,4-dienoate (CID 54421505) is 5-(dimethylamino)pentyl hexa-2,4-dienoate.
What is the SMILES notation for 5-(dimethylamino)pentyl hexa-2,4-dienoate?
The canonical SMILES for 5-(dimethylamino)pentyl hexa-2,4-dienoate is CC=CC=CC(=O)OCCCCCN(C)C.
What is the InChIKey of 5-(dimethylamino)pentyl hexa-2,4-dienoate?
The InChIKey is WBDHYYFUTJSHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-5-7-10-13(15)16-12-9-6-8-11-14(2)3/h4-5,7,10H,6,8-9,11-12H2,1-3H3.
What are the key properties of 5-(dimethylamino)pentyl hexa-2,4-dienoate?
5-(dimethylamino)pentyl hexa-2,4-dienoate has a molecular weight of 225.33 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)pentyl hexa-2,4-dienoate is sourced from PubChem (CID 54421505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).