2,7-dimethyloct-6-enoic acid

C10H18O2 — CID 5282668

IUPAC2,7-dimethyloct-6-enoic acid
SMILESCC(C)=CCCCC(C)C(=O)O
InChIInChI=1S/C10H18O2/c1-8(2)6-4-5-7-9(3)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12)
InChIKeyVKYRDDIUSBRMFK-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.84
Rot. Bonds5

About 2,7-dimethyloct-6-enoic acid

2,7-dimethyloct-6-enoic acid (PubChem CID 5282668) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,7-dimethyloct-6-enoic acid.

Molecular Properties

Compound Name2,7-dimethyloct-6-enoic acid
PubChem CID5282668
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,7-dimethyloct-6-enoic acid
SMILESCC(C)=CCCCC(C)C(=O)O
InChIInChI=1S/C10H18O2/c1-8(2)6-4-5-7-9(3)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12)
InChIKeyVKYRDDIUSBRMFK-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloct-6-enoic acid?
The IUPAC name of 2,7-dimethyloct-6-enoic acid (CID 5282668) is 2,7-dimethyloct-6-enoic acid.
What is the SMILES notation for 2,7-dimethyloct-6-enoic acid?
The canonical SMILES for 2,7-dimethyloct-6-enoic acid is CC(C)=CCCCC(C)C(=O)O.
What is the InChIKey of 2,7-dimethyloct-6-enoic acid?
The InChIKey is VKYRDDIUSBRMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)6-4-5-7-9(3)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12).
What are the key properties of 2,7-dimethyloct-6-enoic acid?
2,7-dimethyloct-6-enoic acid has a molecular weight of 170.25 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloct-6-enoic acid is sourced from PubChem (CID 5282668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).