(3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate

C21H32O4 — CID 87860867

IUPAC(3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1cc(C2CCCCC2)c(CCCC)c(O)c1OC(=O)O
InChIInChI=1S/C21H32O4/c1-3-5-10-16-14-18(15-11-8-7-9-12-15)17(13-6-4-2)19(22)20(16)25-21(23)24/h14-15,22H,3-13H2,1-2H3,(H,23,24)
InChIKeyDHYYEBPUWGWOPD-UHFFFAOYSA-N
MW348.48 g/mol
LogP6.18
Rot. Bonds8

About (3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate

(3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate (PubChem CID 87860867) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate
PubChem CID87860867
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1cc(C2CCCCC2)c(CCCC)c(O)c1OC(=O)O
InChIInChI=1S/C21H32O4/c1-3-5-10-16-14-18(15-11-8-7-9-12-15)17(13-6-4-2)19(22)20(16)25-21(23)24/h14-15,22H,3-13H2,1-2H3,(H,23,24)
InChIKeyDHYYEBPUWGWOPD-UHFFFAOYSA-N
XLogP6.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
CID 87398676
(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
CID 87859329
(3-cyclohexyl-4,5-diethyl-2-hydroxyphenyl) hydrogen carbonate
CID 87859267
(3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate
CID 87859435
(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate
CID 67430092
(5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate
CID 87876141
4-[(3-cyclohexyl-4-hydroxy-5-methylphenyl)methyl]-2-hexylnaphthalen-1-ol
CID 139607697
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834
2-cyclohexyl-4-decyl-6-methylphenol
CID 174344111
2,6-dicyclohexyl-4-[1-(3,5-dicyclohexyl-4-hydroxyphenyl)hexyl]phenol
CID 139824988
1-butyl-4-cyclohexylnaphthalene
CID 173269132
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418

Frequently Asked Questions

What is the IUPAC name of (3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate (CID 87860867) is (3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate is CCCCc1cc(C2CCCCC2)c(CCCC)c(O)c1OC(=O)O.
What is the InChIKey of (3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate?
The InChIKey is DHYYEBPUWGWOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-5-10-16-14-18(15-11-8-7-9-12-15)17(13-6-4-2)19(22)20(16)25-21(23)24/h14-15,22H,3-13H2,1-2H3,(H,23,24).
What are the key properties of (3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate?
(3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate has a molecular weight of 348.48 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dibutyl-4-cyclohexyl-2-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87860867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).