2-hydroxyhexyl hydrogen carbonate

C7H14O4 — CID 87255598

IUPAC2-hydroxyhexyl hydrogen carbonate
SMILESCCCCC(O)COC(=O)O
InChIInChI=1S/C7H14O4/c1-2-3-4-6(8)5-11-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
InChIKeyKANJMSSIRDLKPN-UHFFFAOYSA-N
MW162.18 g/mol
LogP1.23
Rot. Bonds5

About 2-hydroxyhexyl hydrogen carbonate

2-hydroxyhexyl hydrogen carbonate (PubChem CID 87255598) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 2-hydroxyhexyl hydrogen carbonate.

Molecular Properties

Compound Name2-hydroxyhexyl hydrogen carbonate
PubChem CID87255598
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name2-hydroxyhexyl hydrogen carbonate
SMILESCCCCC(O)COC(=O)O
InChIInChI=1S/C7H14O4/c1-2-3-4-6(8)5-11-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
InChIKeyKANJMSSIRDLKPN-UHFFFAOYSA-N
XLogP1.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxyhexyl icosanoate
CID 178043502
2-hydroxytridecyl acetate
CID 170716401
2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid
CID 91384466
acetic acid;nonan-5-ol
CID 53445479
2-octyldodecyl hydrogen carbonate
CID 89413986
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
acetic acid;1-(2-hydroxyethoxy)hexan-2-ol
CID 87319718
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
bis(2-hydroxypentyl) 2,3-dihydroxybutanedioate
CID 123287429
4-hydroxyoctanoic acid
CID 159216758

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyhexyl hydrogen carbonate?
The IUPAC name of 2-hydroxyhexyl hydrogen carbonate (CID 87255598) is 2-hydroxyhexyl hydrogen carbonate.
What is the SMILES notation for 2-hydroxyhexyl hydrogen carbonate?
The canonical SMILES for 2-hydroxyhexyl hydrogen carbonate is CCCCC(O)COC(=O)O.
What is the InChIKey of 2-hydroxyhexyl hydrogen carbonate?
The InChIKey is KANJMSSIRDLKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-2-3-4-6(8)5-11-7(9)10/h6,8H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-hydroxyhexyl hydrogen carbonate?
2-hydroxyhexyl hydrogen carbonate has a molecular weight of 162.18 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyhexyl hydrogen carbonate is sourced from PubChem (CID 87255598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).