1-phenylheptan-3-yl hydrogen carbonate

C14H20O3 — CID 67177512

IUPAC1-phenylheptan-3-yl hydrogen carbonate
SMILESCCCCC(CCc1ccccc1)OC(=O)O
InChIInChI=1S/C14H20O3/c1-2-3-9-13(17-14(15)16)11-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,15,16)
InChIKeyCXKMKHGYCDDUIO-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.87
Rot. Bonds7

About 1-phenylheptan-3-yl hydrogen carbonate

1-phenylheptan-3-yl hydrogen carbonate (PubChem CID 67177512) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-phenylheptan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name1-phenylheptan-3-yl hydrogen carbonate
PubChem CID67177512
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-phenylheptan-3-yl hydrogen carbonate
SMILESCCCCC(CCc1ccccc1)OC(=O)O
InChIInChI=1S/C14H20O3/c1-2-3-9-13(17-14(15)16)11-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,15,16)
InChIKeyCXKMKHGYCDDUIO-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenylhexan-3-yl hydrogen carbonate
CID 67178978
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
1-(4-iodophenyl)nonan-3-yl hydrogen carbonate
CID 54371259
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
CID 22620509
tetradecan-4-yl 3-phenylpropanoate
CID 591386
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
heptacosan-14-yl hydrogen carbonate
CID 87148310
heptadecan-9-yl hydrogen carbonate
CID 18183422
hexacosan-8-yl hydrogen carbonate
CID 87300461
icosan-10-yl hydrogen carbonate
CID 151448549

Frequently Asked Questions

What is the IUPAC name of 1-phenylheptan-3-yl hydrogen carbonate?
The IUPAC name of 1-phenylheptan-3-yl hydrogen carbonate (CID 67177512) is 1-phenylheptan-3-yl hydrogen carbonate.
What is the SMILES notation for 1-phenylheptan-3-yl hydrogen carbonate?
The canonical SMILES for 1-phenylheptan-3-yl hydrogen carbonate is CCCCC(CCc1ccccc1)OC(=O)O.
What is the InChIKey of 1-phenylheptan-3-yl hydrogen carbonate?
The InChIKey is CXKMKHGYCDDUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-3-9-13(17-14(15)16)11-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,15,16).
What are the key properties of 1-phenylheptan-3-yl hydrogen carbonate?
1-phenylheptan-3-yl hydrogen carbonate has a molecular weight of 236.31 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylheptan-3-yl hydrogen carbonate is sourced from PubChem (CID 67177512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).