(3-methyl-2-octylphenyl) hydrogen carbonate

C16H24O3 — CID 67179564

IUPAC(3-methyl-2-octylphenyl) hydrogen carbonate
SMILESCCCCCCCCc1c(C)cccc1OC(=O)O
InChIInChI=1S/C16H24O3/c1-3-4-5-6-7-8-11-14-13(2)10-9-12-15(14)19-16(17)18/h9-10,12H,3-8,11H2,1-2H3,(H,17,18)
InChIKeyRQNUGWSGWPMEDX-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.95
Rot. Bonds8

About (3-methyl-2-octylphenyl) hydrogen carbonate

(3-methyl-2-octylphenyl) hydrogen carbonate (PubChem CID 67179564) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (3-methyl-2-octylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-methyl-2-octylphenyl) hydrogen carbonate
PubChem CID67179564
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(3-methyl-2-octylphenyl) hydrogen carbonate
SMILESCCCCCCCCc1c(C)cccc1OC(=O)O
InChIInChI=1S/C16H24O3/c1-3-4-5-6-7-8-11-14-13(2)10-9-12-15(14)19-16(17)18/h9-10,12H,3-8,11H2,1-2H3,(H,17,18)
InChIKeyRQNUGWSGWPMEDX-UHFFFAOYSA-N
XLogP4.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
(2-ethyl-3-methylphenyl) hydrogen carbonate
CID 57357768
(2-heptyl-3-methylphenyl) but-2-enoate
CID 70473579
[3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate
CID 168918761
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943
(2-pentylphenyl) hydrogen carbonate
CID 66866102
2-butyl-1-(2-butyl-3-methylphenoxy)-3-methylbenzene
CID 175265756
bis(2,3-dihexylphenyl) carbonate
CID 67179233

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-octylphenyl) hydrogen carbonate?
The IUPAC name of (3-methyl-2-octylphenyl) hydrogen carbonate (CID 67179564) is (3-methyl-2-octylphenyl) hydrogen carbonate.
What is the SMILES notation for (3-methyl-2-octylphenyl) hydrogen carbonate?
The canonical SMILES for (3-methyl-2-octylphenyl) hydrogen carbonate is CCCCCCCCc1c(C)cccc1OC(=O)O.
What is the InChIKey of (3-methyl-2-octylphenyl) hydrogen carbonate?
The InChIKey is RQNUGWSGWPMEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-4-5-6-7-8-11-14-13(2)10-9-12-15(14)19-16(17)18/h9-10,12H,3-8,11H2,1-2H3,(H,17,18).
What are the key properties of (3-methyl-2-octylphenyl) hydrogen carbonate?
(3-methyl-2-octylphenyl) hydrogen carbonate has a molecular weight of 264.37 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-octylphenyl) hydrogen carbonate is sourced from PubChem (CID 67179564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).