4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid

C21H36O4 — CID 88688655

IUPAC4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid
SMILESC=C(C(=O)O)C(C=C(CC)C(=O)O)CCCCCCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-19(17(3)20(22)23)16-18(5-2)21(24)25/h16,19H,3-15H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyJZQNAHSPXZIIEV-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.98
Rot. Bonds16

About 4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid

4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid (PubChem CID 88688655) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid.

Molecular Properties

Compound Name4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid
PubChem CID88688655
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid
SMILESC=C(C(=O)O)C(C=C(CC)C(=O)O)CCCCCCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-19(17(3)20(22)23)16-18(5-2)21(24)25/h16,19H,3-15H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyJZQNAHSPXZIIEV-UHFFFAOYSA-N
XLogP5.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.98
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

(Z)-3-hexyl-2-methylideneundec-4-enoic acid
CID 88795819
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
4-[2-(diethylamino)ethyl]-2-ethyl-5-methylidenehex-2-enedioic acid;prop-2-enoic acid
CID 88663617
2-methylidene-3-pentyloctanoic acid
CID 87510029
3-ethyl-2-methylideneundecanoic acid
CID 87290389
2-methylidene-3-propylnonadecanoic acid
CID 174308550
2-(3-oxobut-1-en-2-yl)undecanal
CID 86086955
2-methylidene-3-(2-phenylethenyl)heptanoic acid
CID 54501886
8-ethenyldocosan-7-one
CID 142765848
4-ethenyl-2-methyloctadecan-3-one
CID 142756514
(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid
CID 139248072
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid?
The IUPAC name of 4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid (CID 88688655) is 4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid.
What is the SMILES notation for 4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid?
The canonical SMILES for 4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid is C=C(C(=O)O)C(C=C(CC)C(=O)O)CCCCCCCCCCCC.
What is the InChIKey of 4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid?
The InChIKey is JZQNAHSPXZIIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-19(17(3)20(22)23)16-18(5-2)21(24)25/h16,19H,3-15H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid?
4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid has a molecular weight of 352.52 g/mol, XLogP of 5.98, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid is sourced from PubChem (CID 88688655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).