6-methylheptyl hydrogen carbonate

C9H18O3 — CID 19420113

IUPAC6-methylheptyl hydrogen carbonate
SMILESCC(C)CCCCCOC(=O)O
InChIInChI=1S/C9H18O3/c1-8(2)6-4-3-5-7-12-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyYEWYZOPTNCKBAW-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.90
Rot. Bonds6

About 6-methylheptyl hydrogen carbonate

6-methylheptyl hydrogen carbonate (PubChem CID 19420113) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 6-methylheptyl hydrogen carbonate.

Molecular Properties

Compound Name6-methylheptyl hydrogen carbonate
PubChem CID19420113
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name6-methylheptyl hydrogen carbonate
SMILESCC(C)CCCCCOC(=O)O
InChIInChI=1S/C9H18O3/c1-8(2)6-4-3-5-7-12-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyYEWYZOPTNCKBAW-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl hydrogen carbonate?
The IUPAC name of 6-methylheptyl hydrogen carbonate (CID 19420113) is 6-methylheptyl hydrogen carbonate.
What is the SMILES notation for 6-methylheptyl hydrogen carbonate?
The canonical SMILES for 6-methylheptyl hydrogen carbonate is CC(C)CCCCCOC(=O)O.
What is the InChIKey of 6-methylheptyl hydrogen carbonate?
The InChIKey is YEWYZOPTNCKBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2)6-4-3-5-7-12-9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 6-methylheptyl hydrogen carbonate?
6-methylheptyl hydrogen carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl hydrogen carbonate is sourced from PubChem (CID 19420113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).