6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid

C16H24O4 — CID 67832861

IUPAC6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCCCC(=O)OC1=C(C)CC(C)(C)C=C1C(=O)O
InChIInChI=1S/C16H24O4/c1-5-6-7-8-13(17)20-14-11(2)9-16(3,4)10-12(14)15(18)19/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyNBCATHOTFBYRSC-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.82
Rot. Bonds6

About 6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid

6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 67832861) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID67832861
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCCCC(=O)OC1=C(C)CC(C)(C)C=C1C(=O)O
InChIInChI=1S/C16H24O4/c1-5-6-7-8-13(17)20-14-11(2)9-16(3,4)10-12(14)15(18)19/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyNBCATHOTFBYRSC-UHFFFAOYSA-N
XLogP3.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.82
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-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid (CID 67832861) is 6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid is CCCCCC(=O)OC1=C(C)CC(C)(C)C=C1C(=O)O.
What is the InChIKey of 6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is NBCATHOTFBYRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-6-7-8-13(17)20-14-11(2)9-16(3,4)10-12(14)15(18)19/h10H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid?
6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 67832861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).