8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid

C20H38O5 — CID 11256885

IUPAC8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCOCCCCC(C)(C)CCC(=O)O)CCC(=O)O
InChIInChI=1S/C20H38O5/c1-19(2,13-9-17(21)22)11-5-7-15-25-16-8-6-12-20(3,4)14-10-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyZYMDPKATIZSEDM-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.13
Rot. Bonds16

About 8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid

8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid (PubChem CID 11256885) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid.

Molecular Properties

Compound Name8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid
PubChem CID11256885
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCOCCCCC(C)(C)CCC(=O)O)CCC(=O)O
InChIInChI=1S/C20H38O5/c1-19(2,13-9-17(21)22)11-5-7-15-25-16-8-6-12-20(3,4)14-10-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyZYMDPKATIZSEDM-UHFFFAOYSA-N
XLogP5.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
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 8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid?
The IUPAC name of 8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid (CID 11256885) is 8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid.
What is the SMILES notation for 8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid?
The canonical SMILES for 8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid is CC(C)(CCCCOCCCCC(C)(C)CCC(=O)O)CCC(=O)O.
What is the InChIKey of 8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid?
The InChIKey is ZYMDPKATIZSEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-19(2,13-9-17(21)22)11-5-7-15-25-16-8-6-12-20(3,4)14-10-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid?
8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid has a molecular weight of 358.52 g/mol, XLogP of 5.13, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-carboxy-5,5-dimethylheptoxy)-4,4-dimethyloctanoic acid is sourced from PubChem (CID 11256885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).