2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

C15H24O3 — CID 154002155

IUPAC2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCCC1=C(C(=O)O)C=CC(O)(CCCC)C1
InChIInChI=1S/C15H24O3/c1-3-5-7-12-11-15(18,9-6-4-2)10-8-13(12)14(16)17/h8,10,18H,3-7,9,11H2,1-2H3,(H,16,17)
InChIKeyKGHYRZDKGMNHFU-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.44
Rot. Bonds7

About 2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 154002155) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID154002155
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCCC1=C(C(=O)O)C=CC(O)(CCCC)C1
InChIInChI=1S/C15H24O3/c1-3-5-7-12-11-15(18,9-6-4-2)10-8-13(12)14(16)17/h8,10,18H,3-7,9,11H2,1-2H3,(H,16,17)
InChIKeyKGHYRZDKGMNHFU-UHFFFAOYSA-N
XLogP3.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid (CID 154002155) is 2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid is CCCCC1=C(C(=O)O)C=CC(O)(CCCC)C1.
What is the InChIKey of 2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is KGHYRZDKGMNHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-5-7-12-11-15(18,9-6-4-2)10-8-13(12)14(16)17/h8,10,18H,3-7,9,11H2,1-2H3,(H,16,17).
What are the key properties of 2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutyl-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 154002155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).