(4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate

C21H28O3 — CID 67295347

IUPAC(4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate
SMILESCCCCC1(C(C)(C)C)C=CC(OC(=O)c2ccccc2O)=CC1
InChIInChI=1S/C21H28O3/c1-5-6-13-21(20(2,3)4)14-11-16(12-15-21)24-19(23)17-9-7-8-10-18(17)22/h7-12,14,22H,5-6,13,15H2,1-4H3
InChIKeyZZXNRZAAIVVKLT-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.62
Rot. Bonds5

About (4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate

(4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate (PubChem CID 67295347) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate.

Molecular Properties

Compound Name(4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate
PubChem CID67295347
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate
SMILESCCCCC1(C(C)(C)C)C=CC(OC(=O)c2ccccc2O)=CC1
InChIInChI=1S/C21H28O3/c1-5-6-13-21(20(2,3)4)14-11-16(12-15-21)24-19(23)17-9-7-8-10-18(17)22/h7-12,14,22H,5-6,13,15H2,1-4H3
InChIKeyZZXNRZAAIVVKLT-UHFFFAOYSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-butoxycarbonylphenyl) 2-hydroxybenzoate
CID 59687397
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
icosyl 2-hydroxybenzoate
CID 19044963
(tetrabutyl-λ5-phosphanyl) 2-hydroxybenzoate
CID 66763828
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
2,4-dimethyloctan-2-yl 2-hydroxybenzoate
CID 166045639
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846

Frequently Asked Questions

What is the IUPAC name of (4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate?
The IUPAC name of (4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate (CID 67295347) is (4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate.
What is the SMILES notation for (4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate?
The canonical SMILES for (4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate is CCCCC1(C(C)(C)C)C=CC(OC(=O)c2ccccc2O)=CC1.
What is the InChIKey of (4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate?
The InChIKey is ZZXNRZAAIVVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-5-6-13-21(20(2,3)4)14-11-16(12-15-21)24-19(23)17-9-7-8-10-18(17)22/h7-12,14,22H,5-6,13,15H2,1-4H3.
What are the key properties of (4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate?
(4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate has a molecular weight of 328.45 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-4-tert-butylcyclohexa-1,5-dien-1-yl) 2-hydroxybenzoate is sourced from PubChem (CID 67295347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).