5,9-dimethyl-6-oxodeca-4,8-dienoic acid

C12H18O3 — CID 163192593

IUPAC5,9-dimethyl-6-oxodeca-4,8-dienoic acid
SMILESCC(C)=CCC(=O)C(C)=CCCC(=O)O
InChIInChI=1S/C12H18O3/c1-9(2)7-8-11(13)10(3)5-4-6-12(14)15/h5,7H,4,6,8H2,1-3H3,(H,14,15)
InChIKeySORMFDLWWZVYDR-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.72
Rot. Bonds6

About 5,9-dimethyl-6-oxodeca-4,8-dienoic acid

5,9-dimethyl-6-oxodeca-4,8-dienoic acid (PubChem CID 163192593) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5,9-dimethyl-6-oxodeca-4,8-dienoic acid.

Molecular Properties

Compound Name5,9-dimethyl-6-oxodeca-4,8-dienoic acid
PubChem CID163192593
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5,9-dimethyl-6-oxodeca-4,8-dienoic acid
SMILESCC(C)=CCC(=O)C(C)=CCCC(=O)O
InChIInChI=1S/C12H18O3/c1-9(2)7-8-11(13)10(3)5-4-6-12(14)15/h5,7H,4,6,8H2,1-3H3,(H,14,15)
InChIKeySORMFDLWWZVYDR-UHFFFAOYSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(4E)-4,8-dimethylnona-4,8-dien-3-one
CID 20501743
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
(E)-5-methylhept-4-enoic acid
CID 83694352
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
5-methyl-2-oxohex-4-enoyl chloride
CID 139842027
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
(Z)-7-hydroxy-5-methylhept-4-enoic acid
CID 175085361
methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione
CID 159214024
2-methyl-6-oxohept-2-enoic acid
CID 85419897
(E)-2-methylnon-2-enedioic acid
CID 87072449
4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one
CID 163184478

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-6-oxodeca-4,8-dienoic acid?
The IUPAC name of 5,9-dimethyl-6-oxodeca-4,8-dienoic acid (CID 163192593) is 5,9-dimethyl-6-oxodeca-4,8-dienoic acid.
What is the SMILES notation for 5,9-dimethyl-6-oxodeca-4,8-dienoic acid?
The canonical SMILES for 5,9-dimethyl-6-oxodeca-4,8-dienoic acid is CC(C)=CCC(=O)C(C)=CCCC(=O)O.
What is the InChIKey of 5,9-dimethyl-6-oxodeca-4,8-dienoic acid?
The InChIKey is SORMFDLWWZVYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)7-8-11(13)10(3)5-4-6-12(14)15/h5,7H,4,6,8H2,1-3H3,(H,14,15).
What are the key properties of 5,9-dimethyl-6-oxodeca-4,8-dienoic acid?
5,9-dimethyl-6-oxodeca-4,8-dienoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-6-oxodeca-4,8-dienoic acid is sourced from PubChem (CID 163192593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).