7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid

C22H35NO6 — CID 175289147

IUPAC7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid
SMILESCCCCCC(C(=O)OCC=C(C)C(=O)O)=C(C)CC(C=C(C)C(=O)O)N(C)C
InChIInChI=1S/C22H35NO6/c1-7-8-9-10-19(22(28)29-12-11-15(2)20(24)25)16(3)13-18(23(5)6)14-17(4)21(26)27/h11,14,18H,7-10,12-13H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyHOWUOYUGCGLKAB-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.81
Rot. Bonds13

About 7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid

7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid (PubChem CID 175289147) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid.

Molecular Properties

Compound Name7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid
PubChem CID175289147
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid
SMILESCCCCCC(C(=O)OCC=C(C)C(=O)O)=C(C)CC(C=C(C)C(=O)O)N(C)C
InChIInChI=1S/C22H35NO6/c1-7-8-9-10-19(22(28)29-12-11-15(2)20(24)25)16(3)13-18(23(5)6)14-17(4)21(26)27/h11,14,18H,7-10,12-13H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyHOWUOYUGCGLKAB-UHFFFAOYSA-N
XLogP3.81
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
CID 87997943
4-(dimethylamino)-2-methyl-5-(2-methyl-6-trimethoxysilylhex-2-enoyl)oxypent-2-enoic acid
CID 174831331
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-butan-2-ylideneoctanoic acid
CID 173391437
2-methylhentriacont-2-enoic acid
CID 141160211
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
(E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid
CID 87590945
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
4-(diethylamino)-2-methylhept-2-enoic acid
CID 173094922
4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 87669442

Frequently Asked Questions

What is the IUPAC name of 7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid?
The IUPAC name of 7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid (CID 175289147) is 7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid.
What is the SMILES notation for 7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid?
The canonical SMILES for 7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid is CCCCCC(C(=O)OCC=C(C)C(=O)O)=C(C)CC(C=C(C)C(=O)O)N(C)C.
What is the InChIKey of 7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid?
The InChIKey is HOWUOYUGCGLKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6/c1-7-8-9-10-19(22(28)29-12-11-15(2)20(24)25)16(3)13-18(23(5)6)14-17(4)21(26)27/h11,14,18H,7-10,12-13H2,1-6H3,(H,24,25)(H,26,27).
What are the key properties of 7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid?
7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid has a molecular weight of 409.52 g/mol, XLogP of 3.81, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-carboxybut-2-enoxycarbonyl)-4-(dimethylamino)-2,6-dimethyldodeca-2,6-dienoic acid is sourced from PubChem (CID 175289147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).