1-phenylpentadecan-7-yl hydrogen carbonate

C22H36O3 — CID 67178943

IUPAC1-phenylpentadecan-7-yl hydrogen carbonate
SMILESCCCCCCCCC(CCCCCCc1ccccc1)OC(=O)O
InChIInChI=1S/C22H36O3/c1-2-3-4-5-6-13-18-21(25-22(23)24)19-14-8-7-10-15-20-16-11-9-12-17-20/h9,11-12,16-17,21H,2-8,10,13-15,18-19H2,1H3,(H,23,24)
InChIKeyMGVSFQCUBHCOGO-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.99
Rot. Bonds15

About 1-phenylpentadecan-7-yl hydrogen carbonate

1-phenylpentadecan-7-yl hydrogen carbonate (PubChem CID 67178943) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-phenylpentadecan-7-yl hydrogen carbonate.

Molecular Properties

Compound Name1-phenylpentadecan-7-yl hydrogen carbonate
PubChem CID67178943
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name1-phenylpentadecan-7-yl hydrogen carbonate
SMILESCCCCCCCCC(CCCCCCc1ccccc1)OC(=O)O
InChIInChI=1S/C22H36O3/c1-2-3-4-5-6-13-18-21(25-22(23)24)19-14-8-7-10-15-20-16-11-9-12-17-20/h9,11-12,16-17,21H,2-8,10,13-15,18-19H2,1H3,(H,23,24)
InChIKeyMGVSFQCUBHCOGO-UHFFFAOYSA-N
XLogP6.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.99
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

13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
heptadecan-9-yl hydrogen carbonate
CID 18183422
hexacosan-8-yl hydrogen carbonate
CID 87300461
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 1-phenylpentadecan-7-yl hydrogen carbonate?
The IUPAC name of 1-phenylpentadecan-7-yl hydrogen carbonate (CID 67178943) is 1-phenylpentadecan-7-yl hydrogen carbonate.
What is the SMILES notation for 1-phenylpentadecan-7-yl hydrogen carbonate?
The canonical SMILES for 1-phenylpentadecan-7-yl hydrogen carbonate is CCCCCCCCC(CCCCCCc1ccccc1)OC(=O)O.
What is the InChIKey of 1-phenylpentadecan-7-yl hydrogen carbonate?
The InChIKey is MGVSFQCUBHCOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-2-3-4-5-6-13-18-21(25-22(23)24)19-14-8-7-10-15-20-16-11-9-12-17-20/h9,11-12,16-17,21H,2-8,10,13-15,18-19H2,1H3,(H,23,24).
What are the key properties of 1-phenylpentadecan-7-yl hydrogen carbonate?
1-phenylpentadecan-7-yl hydrogen carbonate has a molecular weight of 348.53 g/mol, XLogP of 6.99, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpentadecan-7-yl hydrogen carbonate is sourced from PubChem (CID 67178943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).