4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid

C15H24O4 — CID 67829904

IUPAC4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCCC(C)OC1(C(=O)O)C=CC(O)=CC1
InChIInChI=1S/C15H24O4/c1-3-4-5-6-7-12(2)19-15(14(17)18)10-8-13(16)9-11-15/h8-10,12,16H,3-7,11H2,1-2H3,(H,17,18)
InChIKeyXHGYDTWFHMXRIQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.59
Rot. Bonds8

About 4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid

4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67829904) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67829904
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCCC(C)OC1(C(=O)O)C=CC(O)=CC1
InChIInChI=1S/C15H24O4/c1-3-4-5-6-7-12(2)19-15(14(17)18)10-8-13(16)9-11-15/h8-10,12,16H,3-7,11H2,1-2H3,(H,17,18)
InChIKeyXHGYDTWFHMXRIQ-UHFFFAOYSA-N
XLogP3.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.59
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 4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid (CID 67829904) is 4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid is CCCCCCC(C)OC1(C(=O)O)C=CC(O)=CC1.
What is the InChIKey of 4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XHGYDTWFHMXRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-4-5-6-7-12(2)19-15(14(17)18)10-8-13(16)9-11-15/h8-10,12,16H,3-7,11H2,1-2H3,(H,17,18).
What are the key properties of 4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid?
4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67829904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).