6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid

C26H48O4 — CID 159747734

IUPAC6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid
SMILESCC(C)=CCCC(C)CCOC(CCCCC(=O)O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H48O4/c1-21(2)11-9-13-23(5)17-19-29-26(16-8-7-15-25(27)28)30-20-18-24(6)14-10-12-22(3)4/h11-12,23-24,26H,7-10,13-20H2,1-6H3,(H,27,28)
InChIKeyNDGITKZRRKYECS-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.54
Rot. Bonds19

About 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid

6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid (PubChem CID 159747734) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid.

Molecular Properties

Compound Name6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid
PubChem CID159747734
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid
SMILESCC(C)=CCCC(C)CCOC(CCCCC(=O)O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H48O4/c1-21(2)11-9-13-23(5)17-19-29-26(16-8-7-15-25(27)28)30-20-18-24(6)14-10-12-22(3)4/h11-12,23-24,26H,7-10,13-20H2,1-6H3,(H,27,28)
InChIKeyNDGITKZRRKYECS-UHFFFAOYSA-N
XLogP7.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid?
The IUPAC name of 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid (CID 159747734) is 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid.
What is the SMILES notation for 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid?
The canonical SMILES for 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid is CC(C)=CCCC(C)CCOC(CCCCC(=O)O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid?
The InChIKey is NDGITKZRRKYECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-21(2)11-9-13-23(5)17-19-29-26(16-8-7-15-25(27)28)30-20-18-24(6)14-10-12-22(3)4/h11-12,23-24,26H,7-10,13-20H2,1-6H3,(H,27,28).
What are the key properties of 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid?
6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid has a molecular weight of 424.67 g/mol, XLogP of 7.54, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoic acid is sourced from PubChem (CID 159747734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).