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

C19H22O3 — CID 67181301

IUPAC[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
SMILESCCCCCc1c(OC(=O)O)cccc1-c1ccccc1C
InChIInChI=1S/C19H22O3/c1-3-4-5-11-17-16(15-10-7-6-9-14(15)2)12-8-13-18(17)22-19(20)21/h6-10,12-13H,3-5,11H2,1-2H3,(H,20,21)
InChIKeyRBVWWGLZUUCOBC-UHFFFAOYSA-N
MW298.38 g/mol
LogP5.45
Rot. Bonds6

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

[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate (PubChem CID 67181301) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is [3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
PubChem CID67181301
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
SMILESCCCCCc1c(OC(=O)O)cccc1-c1ccccc1C
InChIInChI=1S/C19H22O3/c1-3-4-5-11-17-16(15-10-7-6-9-14(15)2)12-8-13-18(17)22-19(20)21/h6-10,12-13H,3-5,11H2,1-2H3,(H,20,21)
InChIKeyRBVWWGLZUUCOBC-UHFFFAOYSA-N
XLogP5.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.38
LogP ≤ 55.45
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-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943
[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
CID 67180798
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146
[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
CID 67179264
[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
CID 67178799
[2,3-dibutyl-4-(2,3-dipropylphenyl)phenyl] hydrogen carbonate
CID 67179302
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2-ethyl-3-methylphenyl) hydrogen carbonate
CID 57357768

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate?
The IUPAC name of [3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate (CID 67181301) is [3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate.
What is the SMILES notation for [3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate?
The canonical SMILES for [3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate is CCCCCc1c(OC(=O)O)cccc1-c1ccccc1C.
What is the InChIKey of [3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate?
The InChIKey is RBVWWGLZUUCOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-3-4-5-11-17-16(15-10-7-6-9-14(15)2)12-8-13-18(17)22-19(20)21/h6-10,12-13H,3-5,11H2,1-2H3,(H,20,21).
What are the key properties of [3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate?
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate has a molecular weight of 298.38 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate is sourced from PubChem (CID 67181301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).