(3-pentadecyl-2-phenylphenyl) hydrogen carbonate

C28H40O3 — CID 151877848

IUPAC(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(=O)O)c1-c1ccccc1
InChIInChI=1S/C28H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-25-22-18-23-26(31-28(29)30)27(25)24-20-16-14-17-21-24/h14,16-18,20-23H,2-13,15,19H2,1H3,(H,29,30)
InChIKeySOBJSCMLCQHVJX-UHFFFAOYSA-N
MW424.63 g/mol
LogP9.04
Rot. Bonds16

About (3-pentadecyl-2-phenylphenyl) hydrogen carbonate

(3-pentadecyl-2-phenylphenyl) hydrogen carbonate (PubChem CID 151877848) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is (3-pentadecyl-2-phenylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
PubChem CID151877848
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(=O)O)c1-c1ccccc1
InChIInChI=1S/C28H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-25-22-18-23-26(31-28(29)30)27(25)24-20-16-14-17-21-24/h14,16-18,20-23H,2-13,15,19H2,1H3,(H,29,30)
InChIKeySOBJSCMLCQHVJX-UHFFFAOYSA-N
XLogP9.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 59.04
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

(2-pentylphenyl) hydrogen carbonate
CID 66866102
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[3-[2-(2-ethoxyethoxy)ethyl]-2-phenylphenyl] hydrogen carbonate
CID 90300696
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
(3-butyl-2-phenylphenyl) hydrogen sulfate
CID 66641312
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
1-hexyl-2,3-diphenylbenzene
CID 54065322
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
2-(2-dodecylphenoxy)acetic acid
CID 572415
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564

Frequently Asked Questions

What is the IUPAC name of (3-pentadecyl-2-phenylphenyl) hydrogen carbonate?
The IUPAC name of (3-pentadecyl-2-phenylphenyl) hydrogen carbonate (CID 151877848) is (3-pentadecyl-2-phenylphenyl) hydrogen carbonate.
What is the SMILES notation for (3-pentadecyl-2-phenylphenyl) hydrogen carbonate?
The canonical SMILES for (3-pentadecyl-2-phenylphenyl) hydrogen carbonate is CCCCCCCCCCCCCCCc1cccc(OC(=O)O)c1-c1ccccc1.
What is the InChIKey of (3-pentadecyl-2-phenylphenyl) hydrogen carbonate?
The InChIKey is SOBJSCMLCQHVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-25-22-18-23-26(31-28(29)30)27(25)24-20-16-14-17-21-24/h14,16-18,20-23H,2-13,15,19H2,1H3,(H,29,30).
What are the key properties of (3-pentadecyl-2-phenylphenyl) hydrogen carbonate?
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate has a molecular weight of 424.63 g/mol, XLogP of 9.04, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pentadecyl-2-phenylphenyl) hydrogen carbonate is sourced from PubChem (CID 151877848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).