12-methyltridecyl hydrogen carbonate

C15H30O3 — CID 19420097

IUPAC12-methyltridecyl hydrogen carbonate
SMILESCC(C)CCCCCCCCCCCOC(=O)O
InChIInChI=1S/C15H30O3/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-18-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyFBDBTYXTQTVUNR-UHFFFAOYSA-N
MW258.40 g/mol
LogP5.24
Rot. Bonds12

About 12-methyltridecyl hydrogen carbonate

12-methyltridecyl hydrogen carbonate (PubChem CID 19420097) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is 12-methyltridecyl hydrogen carbonate.

Molecular Properties

Compound Name12-methyltridecyl hydrogen carbonate
PubChem CID19420097
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Name12-methyltridecyl hydrogen carbonate
SMILESCC(C)CCCCCCCCCCCOC(=O)O
InChIInChI=1S/C15H30O3/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-18-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyFBDBTYXTQTVUNR-UHFFFAOYSA-N
XLogP5.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.24
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 12-methyltridecyl hydrogen carbonate?
The IUPAC name of 12-methyltridecyl hydrogen carbonate (CID 19420097) is 12-methyltridecyl hydrogen carbonate.
What is the SMILES notation for 12-methyltridecyl hydrogen carbonate?
The canonical SMILES for 12-methyltridecyl hydrogen carbonate is CC(C)CCCCCCCCCCCOC(=O)O.
What is the InChIKey of 12-methyltridecyl hydrogen carbonate?
The InChIKey is FBDBTYXTQTVUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-18-15(16)17/h14H,3-13H2,1-2H3,(H,16,17).
What are the key properties of 12-methyltridecyl hydrogen carbonate?
12-methyltridecyl hydrogen carbonate has a molecular weight of 258.40 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltridecyl hydrogen carbonate is sourced from PubChem (CID 19420097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).