3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride

C11H19ClO2 — CID 173355851

IUPAC3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride
SMILESCC=C(C)C=CC(C)(C)CC(=O)O.Cl
InChIInChI=1S/C11H18O2.ClH/c1-5-9(2)6-7-11(3,4)8-10(12)13;/h5-7H,8H2,1-4H3,(H,12,13);1H
InChIKeyYSPNHQUGCUNHLG-UHFFFAOYSA-N
MW218.72 g/mol
LogP3.43
Rot. Bonds4

About 3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride

3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride (PubChem CID 173355851) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is 3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride.

Molecular Properties

Compound Name3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride
PubChem CID173355851
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride
SMILESCC=C(C)C=CC(C)(C)CC(=O)O.Cl
InChIInChI=1S/C11H18O2.ClH/c1-5-9(2)6-7-11(3,4)8-10(12)13;/h5-7H,8H2,1-4H3,(H,12,13);1H
InChIKeyYSPNHQUGCUNHLG-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3,3-dimethyloct-4-enoic acid
CID 20576805
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
(2E,4E)-4-methylhexa-2,4-dienoic acid
CID 11126261
methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
CID 5370140
3-hydroxy-3,5-dimethylhex-4-enoic acid
CID 65440645
3,3-dimethylbutanoic acid;yttrium
CID 59798482
4,4,8,8-tetramethylundeca-2,9-dienedioic acid
CID 91417324
2,6,6,9-tetramethylundeca-7,9-dien-1-imine
CID 91253847
3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid
CID 141341505
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride?
The IUPAC name of 3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride (CID 173355851) is 3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride.
What is the SMILES notation for 3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride?
The canonical SMILES for 3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride is CC=C(C)C=CC(C)(C)CC(=O)O.Cl.
What is the InChIKey of 3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride?
The InChIKey is YSPNHQUGCUNHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2.ClH/c1-5-9(2)6-7-11(3,4)8-10(12)13;/h5-7H,8H2,1-4H3,(H,12,13);1H.
What are the key properties of 3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride?
3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride has a molecular weight of 218.72 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethylocta-4,6-dienoic acid;hydrochloride is sourced from PubChem (CID 173355851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).