[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate

C20H24O3 — CID 67180798

IUPAC[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
SMILESCCCc1c(OC(=O)O)ccc(-c2ccccc2C)c1CCC
InChIInChI=1S/C20H24O3/c1-4-8-16-17(15-11-7-6-10-14(15)3)12-13-19(23-20(21)22)18(16)9-5-2/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,21,22)
InChIKeyPRHCRZHHXRYUNV-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.62
Rot. Bonds6

About [4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate

[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate (PubChem CID 67180798) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is [4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
PubChem CID67180798
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
SMILESCCCc1c(OC(=O)O)ccc(-c2ccccc2C)c1CCC
InChIInChI=1S/C20H24O3/c1-4-8-16-17(15-11-7-6-10-14(15)3)12-13-19(23-20(21)22)18(16)9-5-2/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,21,22)
InChIKeyPRHCRZHHXRYUNV-UHFFFAOYSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dibutyl-4-(2,3-dipropylphenyl)phenyl] hydrogen carbonate
CID 67179302
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
CID 67179264
[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
CID 67178799
[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146
[5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300048
[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300386
[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate
CID 87300551
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
(2,3-diethyl-4-propylphenyl) hydrogen carbonate
CID 67181517
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
(2-ethyl-3-methylphenyl) hydrogen carbonate
CID 57357768

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate?
The IUPAC name of [4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate (CID 67180798) is [4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate.
What is the SMILES notation for [4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate?
The canonical SMILES for [4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate is CCCc1c(OC(=O)O)ccc(-c2ccccc2C)c1CCC.
What is the InChIKey of [4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate?
The InChIKey is PRHCRZHHXRYUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-4-8-16-17(15-11-7-6-10-14(15)3)12-13-19(23-20(21)22)18(16)9-5-2/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,21,22).
What are the key properties of [4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate?
[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate has a molecular weight of 312.41 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate is sourced from PubChem (CID 67180798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).