[4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate

C20H24O3 — CID 67183033

IUPAC[4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate
SMILESCc1ccc(C(CCCc2ccccc2)OC(=O)O)c(C)c1C
InChIInChI=1S/C20H24O3/c1-14-12-13-18(16(3)15(14)2)19(23-20(21)22)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-13,19H,7,10-11H2,1-3H3,(H,21,22)
InChIKeyQPARJXVEVASMIX-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.37
Rot. Bonds6

About [4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate

[4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate (PubChem CID 67183033) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is [4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate
PubChem CID67183033
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name[4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate
SMILESCc1ccc(C(CCCc2ccccc2)OC(=O)O)c(C)c1C
InChIInChI=1S/C20H24O3/c1-14-12-13-18(16(3)15(14)2)19(23-20(21)22)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-13,19H,7,10-11H2,1-3H3,(H,21,22)
InChIKeyQPARJXVEVASMIX-UHFFFAOYSA-N
XLogP5.37
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 ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
[1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate
CID 67182432
[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67178814
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
1-(2,3-difluoro-4-methylphenyl)-4-phenylbutan-1-ol
CID 107516181
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
[1-(4-acetylphenyl)-4-phenylbutyl] benzoate
CID 102495089
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
3-methyl-6-phenylhexan-2-one
CID 59396975

Frequently Asked Questions

What is the IUPAC name of [4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate?
The IUPAC name of [4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate (CID 67183033) is [4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate.
What is the SMILES notation for [4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate?
The canonical SMILES for [4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate is Cc1ccc(C(CCCc2ccccc2)OC(=O)O)c(C)c1C.
What is the InChIKey of [4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate?
The InChIKey is QPARJXVEVASMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-14-12-13-18(16(3)15(14)2)19(23-20(21)22)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-13,19H,7,10-11H2,1-3H3,(H,21,22).
What are the key properties of [4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate?
[4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate has a molecular weight of 312.41 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate is sourced from PubChem (CID 67183033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).