(4-hexyl-2-phenylphenyl) hydrogen carbonate

C19H22O3 — CID 66629329

IUPAC(4-hexyl-2-phenylphenyl) hydrogen carbonate
SMILESCCCCCCc1ccc(OC(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C19H22O3/c1-2-3-4-6-9-15-12-13-18(22-19(20)21)17(14-15)16-10-7-5-8-11-16/h5,7-8,10-14H,2-4,6,9H2,1H3,(H,20,21)
InChIKeyDRUYXJJSDGEMNG-UHFFFAOYSA-N
MW298.38 g/mol
LogP5.53
Rot. Bonds7

About (4-hexyl-2-phenylphenyl) hydrogen carbonate

(4-hexyl-2-phenylphenyl) hydrogen carbonate (PubChem CID 66629329) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (4-hexyl-2-phenylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-hexyl-2-phenylphenyl) hydrogen carbonate
PubChem CID66629329
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(4-hexyl-2-phenylphenyl) hydrogen carbonate
SMILESCCCCCCc1ccc(OC(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C19H22O3/c1-2-3-4-6-9-15-12-13-18(22-19(20)21)17(14-15)16-10-7-5-8-11-16/h5,7-8,10-14H,2-4,6,9H2,1H3,(H,20,21)
InChIKeyDRUYXJJSDGEMNG-UHFFFAOYSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.38
LogP ≤ 55.53
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

4-pentyl-2-phenylphenol
CID 154147556
4-pentyl-2-phenylbenzonitrile
CID 156772995
[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate
CID 150283154
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
(4-methyl-2-phenylphenyl) hydrogen carbonate
CID 22141660
(2,4-diphenylphenyl) hydrogen carbonate
CID 121292233
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
(2-pentylphenyl) hydrogen carbonate
CID 66866102
[2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate
CID 150285642

Frequently Asked Questions

What is the IUPAC name of (4-hexyl-2-phenylphenyl) hydrogen carbonate?
The IUPAC name of (4-hexyl-2-phenylphenyl) hydrogen carbonate (CID 66629329) is (4-hexyl-2-phenylphenyl) hydrogen carbonate.
What is the SMILES notation for (4-hexyl-2-phenylphenyl) hydrogen carbonate?
The canonical SMILES for (4-hexyl-2-phenylphenyl) hydrogen carbonate is CCCCCCc1ccc(OC(=O)O)c(-c2ccccc2)c1.
What is the InChIKey of (4-hexyl-2-phenylphenyl) hydrogen carbonate?
The InChIKey is DRUYXJJSDGEMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-3-4-6-9-15-12-13-18(22-19(20)21)17(14-15)16-10-7-5-8-11-16/h5,7-8,10-14H,2-4,6,9H2,1H3,(H,20,21).
What are the key properties of (4-hexyl-2-phenylphenyl) hydrogen carbonate?
(4-hexyl-2-phenylphenyl) hydrogen carbonate has a molecular weight of 298.38 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexyl-2-phenylphenyl) hydrogen carbonate is sourced from PubChem (CID 66629329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).