(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate

C16H24O5 — CID 69498838

IUPAC(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate
SMILESCCCCCCCCOc1c(C)ccc(OC(=O)O)c1O
InChIInChI=1S/C16H24O5/c1-3-4-5-6-7-8-11-20-15-12(2)9-10-13(14(15)17)21-16(18)19/h9-10,17H,3-8,11H2,1-2H3,(H,18,19)
InChIKeyPKDHINGULWQUSK-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.50
Rot. Bonds9

About (2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate

(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate (PubChem CID 69498838) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate
PubChem CID69498838
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate
SMILESCCCCCCCCOc1c(C)ccc(OC(=O)O)c1O
InChIInChI=1S/C16H24O5/c1-3-4-5-6-7-8-11-20-15-12(2)9-10-13(14(15)17)21-16(18)19/h9-10,17H,3-8,11H2,1-2H3,(H,18,19)
InChIKeyPKDHINGULWQUSK-UHFFFAOYSA-N
XLogP4.50
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-nonoxy-4-octylphenyl) hydrogen carbonate
CID 69498928
(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
CID 69498817
(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
CID 69498531
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
CID 69498412
(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
CID 87860301
[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860728
(2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate
CID 69498730
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87859293
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate (CID 69498838) is (2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate is CCCCCCCCOc1c(C)ccc(OC(=O)O)c1O.
What is the InChIKey of (2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate?
The InChIKey is PKDHINGULWQUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-4-5-6-7-8-11-20-15-12(2)9-10-13(14(15)17)21-16(18)19/h9-10,17H,3-8,11H2,1-2H3,(H,18,19).
What are the key properties of (2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate?
(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate has a molecular weight of 296.36 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate is sourced from PubChem (CID 69498838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).