5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid

C15H24O3 — CID 139403831

IUPAC5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid
SMILESCC1=CC(OCCCC(C)(C)C(=O)O)=C(C)CC1
InChIInChI=1S/C15H24O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeyQRHDYEHZSUTLPA-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.91
Rot. Bonds6

About 5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid

5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid (PubChem CID 139403831) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid
PubChem CID139403831
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid
SMILESCC1=CC(OCCCC(C)(C)C(=O)O)=C(C)CC1
InChIInChI=1S/C15H24O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeyQRHDYEHZSUTLPA-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid (CID 139403831) is 5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid is CC1=CC(OCCCC(C)(C)C(=O)O)=C(C)CC1.
What is the InChIKey of 5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid?
The InChIKey is QRHDYEHZSUTLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h10H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid?
5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid has a molecular weight of 252.35 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid is sourced from PubChem (CID 139403831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).