[2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate

C20H24O4 — CID 150186373

IUPAC[2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate
SMILESCC(C)(C)OCCC(c1ccccc1)c1ccccc1OC(=O)O
InChIInChI=1S/C20H24O4/c1-20(2,3)23-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)24-19(21)22/h4-12,16H,13-14H2,1-3H3,(H,21,22)
InChIKeyFMNAWZJPCUTINE-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.08
Rot. Bonds6

About [2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate

[2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate (PubChem CID 150186373) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate
PubChem CID150186373
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name[2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate
SMILESCC(C)(C)OCCC(c1ccccc1)c1ccccc1OC(=O)O
InChIInChI=1S/C20H24O4/c1-20(2,3)23-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)24-19(21)22/h4-12,16H,13-14H2,1-3H3,(H,21,22)
InChIKeyFMNAWZJPCUTINE-UHFFFAOYSA-N
XLogP5.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate
CID 19379220
(2-tert-butylperoxyphenyl) hydrogen carbonate
CID 23046612
2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate
CID 160511208
[2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate
CID 90300524
2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590740
2-(1-phenylbutyl)benzenecarboperoxoic acid
CID 175075603
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-phenylpropan-1-one
CID 112588356
CID 173408230
CID 173408230
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790
2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590791
1,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 169285678
(1S)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 103939511

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate (CID 150186373) is [2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate is CC(C)(C)OCCC(c1ccccc1)c1ccccc1OC(=O)O.
What is the InChIKey of [2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate?
The InChIKey is FMNAWZJPCUTINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-20(2,3)23-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)24-19(21)22/h4-12,16H,13-14H2,1-3H3,(H,21,22).
What are the key properties of [2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate?
[2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate has a molecular weight of 328.41 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 150186373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).