(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate

C23H38O5 — CID 69498531

IUPAC(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
SMILESCCCCCCCCCOc1c(CCCCCCC)ccc(OC(=O)O)c1O
InChIInChI=1S/C23H38O5/c1-3-5-7-9-10-12-14-18-27-22-19(15-13-11-8-6-4-2)16-17-20(21(22)24)28-23(25)26/h16-17,24H,3-15,18H2,1-2H3,(H,25,26)
InChIKeyKSDPFCDNDAUACG-UHFFFAOYSA-N
MW394.55 g/mol
LogP7.09
Rot. Bonds16

About (4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate

(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate (PubChem CID 69498531) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
PubChem CID69498531
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
SMILESCCCCCCCCCOc1c(CCCCCCC)ccc(OC(=O)O)c1O
InChIInChI=1S/C23H38O5/c1-3-5-7-9-10-12-14-18-27-22-19(15-13-11-8-6-4-2)16-17-20(21(22)24)28-23(25)26/h16-17,24H,3-15,18H2,1-2H3,(H,25,26)
InChIKeyKSDPFCDNDAUACG-UHFFFAOYSA-N
XLogP7.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 57.09
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
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
CID 69498412
(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate
CID 69498838
(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-3,4-dipropoxyphenyl) hydrogen carbonate
CID 69498730
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
CID 87860301
[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860728
4-butyl-3-tridecoxybenzene-1,2-diol
CID 154435321
4-hexyl-3-propoxybenzene-1,2-diol
CID 154435439

Frequently Asked Questions

What is the IUPAC name of (4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate?
The IUPAC name of (4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate (CID 69498531) is (4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate.
What is the SMILES notation for (4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate?
The canonical SMILES for (4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate is CCCCCCCCCOc1c(CCCCCCC)ccc(OC(=O)O)c1O.
What is the InChIKey of (4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate?
The InChIKey is KSDPFCDNDAUACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-3-5-7-9-10-12-14-18-27-22-19(15-13-11-8-6-4-2)16-17-20(21(22)24)28-23(25)26/h16-17,24H,3-15,18H2,1-2H3,(H,25,26).
What are the key properties of (4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate?
(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate has a molecular weight of 394.55 g/mol, XLogP of 7.09, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate is sourced from PubChem (CID 69498531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).