13-phenyltridecan-6-yl hydrogen carbonate

C20H32O3 — CID 67181193

IUPAC13-phenyltridecan-6-yl hydrogen carbonate
SMILESCCCCCC(CCCCCCCc1ccccc1)OC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-8-16-19(23-20(21)22)17-12-6-4-5-9-13-18-14-10-7-11-15-18/h7,10-11,14-15,19H,2-6,8-9,12-13,16-17H2,1H3,(H,21,22)
InChIKeyJWDOKKHKVJPKEI-UHFFFAOYSA-N
MW320.47 g/mol
LogP6.21
Rot. Bonds13

About 13-phenyltridecan-6-yl hydrogen carbonate

13-phenyltridecan-6-yl hydrogen carbonate (PubChem CID 67181193) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 13-phenyltridecan-6-yl hydrogen carbonate.

Molecular Properties

Compound Name13-phenyltridecan-6-yl hydrogen carbonate
PubChem CID67181193
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name13-phenyltridecan-6-yl hydrogen carbonate
SMILESCCCCCC(CCCCCCCc1ccccc1)OC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-8-16-19(23-20(21)22)17-12-6-4-5-9-13-18-14-10-7-11-15-18/h7,10-11,14-15,19H,2-6,8-9,12-13,16-17H2,1H3,(H,21,22)
InChIKeyJWDOKKHKVJPKEI-UHFFFAOYSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
tetradecan-4-yl 3-phenylpropanoate
CID 591386
1-(4-iodophenyl)nonan-3-yl hydrogen carbonate
CID 54371259
1-phenylhexan-3-yl hydrogen carbonate
CID 67178978
[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67178814

Frequently Asked Questions

What is the IUPAC name of 13-phenyltridecan-6-yl hydrogen carbonate?
The IUPAC name of 13-phenyltridecan-6-yl hydrogen carbonate (CID 67181193) is 13-phenyltridecan-6-yl hydrogen carbonate.
What is the SMILES notation for 13-phenyltridecan-6-yl hydrogen carbonate?
The canonical SMILES for 13-phenyltridecan-6-yl hydrogen carbonate is CCCCCC(CCCCCCCc1ccccc1)OC(=O)O.
What is the InChIKey of 13-phenyltridecan-6-yl hydrogen carbonate?
The InChIKey is JWDOKKHKVJPKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-2-3-8-16-19(23-20(21)22)17-12-6-4-5-9-13-18-14-10-7-11-15-18/h7,10-11,14-15,19H,2-6,8-9,12-13,16-17H2,1H3,(H,21,22).
What are the key properties of 13-phenyltridecan-6-yl hydrogen carbonate?
13-phenyltridecan-6-yl hydrogen carbonate has a molecular weight of 320.47 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyltridecan-6-yl hydrogen carbonate is sourced from PubChem (CID 67181193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).