2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid

C22H36O4 — CID 174415565

IUPAC2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid
SMILESC=C(C)C(=O)O.CCCCC=CC=CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H30O2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4(5)6/h5-10H,2-4,11-17H2,1H3,(H,19,20);1H2,2H3,(H,5,6)
InChIKeyDBJGMQWUPCDPRR-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.31
Rot. Bonds14

About 2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid

2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid (PubChem CID 174415565) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid
PubChem CID174415565
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid
SMILESC=C(C)C(=O)O.CCCCC=CC=CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H30O2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4(5)6/h5-10H,2-4,11-17H2,1H3,(H,19,20);1H2,2H3,(H,5,6)
InChIKeyDBJGMQWUPCDPRR-UHFFFAOYSA-N
XLogP6.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.31
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6E,8E,10E)-pentadeca-6,8,10-trienoic acid
CID 101132736
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
heptacosa-12,14-dienoic acid
CID 172824582
octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
CID 161443893
icosa-8,10,14-trienoic acid
CID 162425913
(10E,12Z)-hexadeca-10,12-dienoic acid
CID 87408133
(5E,7Z)-hexadeca-5,7-dienoic acid
CID 87408185
(5E,7E)-docosa-5,7-dienoic acid
CID 118460642
pentadeca-5,7-dienoic acid
CID 123590047
(E)-tricos-18-enoic acid
CID 20847589

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid?
The IUPAC name of 2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid (CID 174415565) is 2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid.
What is the SMILES notation for 2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid?
The canonical SMILES for 2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid is C=C(C)C(=O)O.CCCCC=CC=CC=CCCCCCCCC(=O)O.
What is the InChIKey of 2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid?
The InChIKey is DBJGMQWUPCDPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4(5)6/h5-10H,2-4,11-17H2,1H3,(H,19,20);1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid?
2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid has a molecular weight of 364.53 g/mol, XLogP of 6.31, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid is sourced from PubChem (CID 174415565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).