(2E)-3,7-dimethylocta-2,6-dienoic acid

C10H16O2 — CID 5275520

IUPAC(2E)-3,7-dimethylocta-2,6-dienoic acid
SMILESCC(C)=CCC/C(C)=C/C(=O)O
InChIInChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
InChIKeyZHYZQXUYZJNEHD-VQHVLOKHSA-N
MW168.24 g/mol
LogP2.76
Rot. Bonds4

About (2E)-3,7-dimethylocta-2,6-dienoic acid

(2E)-3,7-dimethylocta-2,6-dienoic acid (PubChem CID 5275520) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dienoic acid
PubChem CID5275520
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2E)-3,7-dimethylocta-2,6-dienoic acid
SMILESCC(C)=CCC/C(C)=C/C(=O)O
InChIInChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
InChIKeyZHYZQXUYZJNEHD-VQHVLOKHSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dienoic acid?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dienoic acid (CID 5275520) is (2E)-3,7-dimethylocta-2,6-dienoic acid.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dienoic acid?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dienoic acid is CC(C)=CCC/C(C)=C/C(=O)O.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dienoic acid?
The InChIKey is ZHYZQXUYZJNEHD-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dienoic acid?
(2E)-3,7-dimethylocta-2,6-dienoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-dienoic acid is sourced from PubChem (CID 5275520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).