[3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate

C14H20O4 — CID 90300584

IUPAC[3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate
SMILESCCCCOCCc1cccc(OC(=O)O)c1C
InChIInChI=1S/C14H20O4/c1-3-4-9-17-10-8-12-6-5-7-13(11(12)2)18-14(15)16/h5-7H,3-4,8-10H2,1-2H3,(H,15,16)
InChIKeyRNDZZFYVKDBBGA-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.41
Rot. Bonds7

About [3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate

[3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate (PubChem CID 90300584) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate
PubChem CID90300584
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate
SMILESCCCCOCCc1cccc(OC(=O)O)c1C
InChIInChI=1S/C14H20O4/c1-3-4-9-17-10-8-12-6-5-7-13(11(12)2)18-14(15)16/h5-7H,3-4,8-10H2,1-2H3,(H,15,16)
InChIKeyRNDZZFYVKDBBGA-UHFFFAOYSA-N
XLogP3.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
CID 67178499
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(2-pentylphenyl) hydrogen carbonate
CID 66866102
bis[2-(3-butoxypropyl)phenyl] carbonate
CID 141468319
[3-[2-(2-ethoxyethoxy)ethyl]-2-phenylphenyl] hydrogen carbonate
CID 90300696
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
1-(2-decoxyethyl)-3-[3-(2-decoxyethyl)-2-pentylphenoxy]-2-pentylbenzene
CID 139978430
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691

Frequently Asked Questions

What is the IUPAC name of [3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate?
The IUPAC name of [3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate (CID 90300584) is [3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate.
What is the SMILES notation for [3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate?
The canonical SMILES for [3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate is CCCCOCCc1cccc(OC(=O)O)c1C.
What is the InChIKey of [3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate?
The InChIKey is RNDZZFYVKDBBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-9-17-10-8-12-6-5-7-13(11(12)2)18-14(15)16/h5-7H,3-4,8-10H2,1-2H3,(H,15,16).
What are the key properties of [3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate?
[3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate has a molecular weight of 252.31 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate is sourced from PubChem (CID 90300584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).