1-phenylnonan-4-yl hydrogen carbonate

C16H24O3 — CID 67178650

IUPAC1-phenylnonan-4-yl hydrogen carbonate
SMILESCCCCCC(CCCc1ccccc1)OC(=O)O
InChIInChI=1S/C16H24O3/c1-2-3-5-12-15(19-16(17)18)13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10,15H,2-3,5,8,11-13H2,1H3,(H,17,18)
InChIKeyRSXZJSGFGWRYQV-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.65
Rot. Bonds9

About 1-phenylnonan-4-yl hydrogen carbonate

1-phenylnonan-4-yl hydrogen carbonate (PubChem CID 67178650) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-phenylnonan-4-yl hydrogen carbonate.

Molecular Properties

Compound Name1-phenylnonan-4-yl hydrogen carbonate
PubChem CID67178650
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name1-phenylnonan-4-yl hydrogen carbonate
SMILESCCCCCC(CCCc1ccccc1)OC(=O)O
InChIInChI=1S/C16H24O3/c1-2-3-5-12-15(19-16(17)18)13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10,15H,2-3,5,8,11-13H2,1H3,(H,17,18)
InChIKeyRSXZJSGFGWRYQV-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.65
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
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
1-phenylhexan-3-yl hydrogen carbonate
CID 67178978
tetradecan-4-yl 3-phenylpropanoate
CID 591386
1-(4-iodophenyl)nonan-3-yl hydrogen carbonate
CID 54371259
heptacosan-14-yl hydrogen carbonate
CID 87148310
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
nonadecan-4-yl hydrogen carbonate
CID 87300318

Frequently Asked Questions

What is the IUPAC name of 1-phenylnonan-4-yl hydrogen carbonate?
The IUPAC name of 1-phenylnonan-4-yl hydrogen carbonate (CID 67178650) is 1-phenylnonan-4-yl hydrogen carbonate.
What is the SMILES notation for 1-phenylnonan-4-yl hydrogen carbonate?
The canonical SMILES for 1-phenylnonan-4-yl hydrogen carbonate is CCCCCC(CCCc1ccccc1)OC(=O)O.
What is the InChIKey of 1-phenylnonan-4-yl hydrogen carbonate?
The InChIKey is RSXZJSGFGWRYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-2-3-5-12-15(19-16(17)18)13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10,15H,2-3,5,8,11-13H2,1H3,(H,17,18).
What are the key properties of 1-phenylnonan-4-yl hydrogen carbonate?
1-phenylnonan-4-yl hydrogen carbonate has a molecular weight of 264.37 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylnonan-4-yl hydrogen carbonate is sourced from PubChem (CID 67178650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).