4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid

C16H24O4 — CID 68544123

IUPAC4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCC(=O)OC1=CC(C)(C)C(C(=O)O)C(C)=C1
InChIInChI=1S/C16H24O4/c1-5-6-7-8-13(17)20-12-9-11(2)14(15(18)19)16(3,4)10-12/h9-10,14H,5-8H2,1-4H3,(H,18,19)
InChIKeyFFBPHLHXNGSTHD-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.68
Rot. Bonds6

About 4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid

4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 68544123) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID68544123
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCC(=O)OC1=CC(C)(C)C(C(=O)O)C(C)=C1
InChIInChI=1S/C16H24O4/c1-5-6-7-8-13(17)20-12-9-11(2)14(15(18)19)16(3,4)10-12/h9-10,14H,5-8H2,1-4H3,(H,18,19)
InChIKeyFFBPHLHXNGSTHD-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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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Related Compounds

benzenesulfonic acid;(3,3,5-trimethylcyclohexa-1,5-dien-1-yl) hexanoate
CID 174753403
acetic acid;methyl hexanoate
CID 174781509
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
phenyl triacontanoate
CID 54018873
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
1H-imidazol-5-yl hexanoate
CID 57270701
mercury;phenyl octadecanoate
CID 158061503
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of 4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 68544123) is 4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid is CCCCCC(=O)OC1=CC(C)(C)C(C(=O)O)C(C)=C1.
What is the InChIKey of 4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FFBPHLHXNGSTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-6-7-8-13(17)20-12-9-11(2)14(15(18)19)16(3,4)10-12/h9-10,14H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid?
4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 68544123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).