6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid

C14H26O4 — CID 11565129

IUPAC6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid
SMILESCC(C)(CCCCC(=O)O)COC1CCCCO1
InChIInChI=1S/C14H26O4/c1-14(2,9-5-3-7-12(15)16)11-18-13-8-4-6-10-17-13/h13H,3-11H2,1-2H3,(H,15,16)
InChIKeyMXNOPXRVMONTQC-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.20
Rot. Bonds8

About 6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid

6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid (PubChem CID 11565129) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid
PubChem CID11565129
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid
SMILESCC(C)(CCCCC(=O)O)COC1CCCCO1
InChIInChI=1S/C14H26O4/c1-14(2,9-5-3-7-12(15)16)11-18-13-8-4-6-10-17-13/h13H,3-11H2,1-2H3,(H,15,16)
InChIKeyMXNOPXRVMONTQC-UHFFFAOYSA-N
XLogP3.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid?
The IUPAC name of 6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid (CID 11565129) is 6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid.
What is the SMILES notation for 6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid?
The canonical SMILES for 6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid is CC(C)(CCCCC(=O)O)COC1CCCCO1.
What is the InChIKey of 6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid?
The InChIKey is MXNOPXRVMONTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-14(2,9-5-3-7-12(15)16)11-18-13-8-4-6-10-17-13/h13H,3-11H2,1-2H3,(H,15,16).
What are the key properties of 6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid?
6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-7-(oxan-2-yloxy)heptanoic acid is sourced from PubChem (CID 11565129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).