1-phenylhexan-3-yl hydrogen carbonate

C13H18O3 — CID 67178978

IUPAC1-phenylhexan-3-yl hydrogen carbonate
SMILESCCCC(CCc1ccccc1)OC(=O)O
InChIInChI=1S/C13H18O3/c1-2-6-12(16-13(14)15)10-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,14,15)
InChIKeyHAFWPQAXYUJPMJ-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.48
Rot. Bonds6

About 1-phenylhexan-3-yl hydrogen carbonate

1-phenylhexan-3-yl hydrogen carbonate (PubChem CID 67178978) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-phenylhexan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name1-phenylhexan-3-yl hydrogen carbonate
PubChem CID67178978
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-phenylhexan-3-yl hydrogen carbonate
SMILESCCCC(CCc1ccccc1)OC(=O)O
InChIInChI=1S/C13H18O3/c1-2-6-12(16-13(14)15)10-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,14,15)
InChIKeyHAFWPQAXYUJPMJ-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
CID 22620509
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
[(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate
CID 90143533
1-(4-iodophenyl)nonan-3-yl hydrogen carbonate
CID 54371259
tetradecan-4-yl 3-phenylpropanoate
CID 591386
1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate
CID 177424890
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
4-methoxy-1-phenylheptan-3-one
CID 116708295

Frequently Asked Questions

What is the IUPAC name of 1-phenylhexan-3-yl hydrogen carbonate?
The IUPAC name of 1-phenylhexan-3-yl hydrogen carbonate (CID 67178978) is 1-phenylhexan-3-yl hydrogen carbonate.
What is the SMILES notation for 1-phenylhexan-3-yl hydrogen carbonate?
The canonical SMILES for 1-phenylhexan-3-yl hydrogen carbonate is CCCC(CCc1ccccc1)OC(=O)O.
What is the InChIKey of 1-phenylhexan-3-yl hydrogen carbonate?
The InChIKey is HAFWPQAXYUJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-6-12(16-13(14)15)10-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,14,15).
What are the key properties of 1-phenylhexan-3-yl hydrogen carbonate?
1-phenylhexan-3-yl hydrogen carbonate has a molecular weight of 222.28 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhexan-3-yl hydrogen carbonate is sourced from PubChem (CID 67178978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).