dodec-1-en-2-yl hydrogen carbonate

C13H24O3 — CID 87655862

IUPACdodec-1-en-2-yl hydrogen carbonate
SMILESC=C(CCCCCCCCCC)OC(=O)O
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-10-11-12(2)16-13(14)15/h2-11H2,1H3,(H,14,15)
InChIKeyNFKMSJBOWWVDOI-UHFFFAOYSA-N
MW228.33 g/mol
LogP4.73
Rot. Bonds10

About dodec-1-en-2-yl hydrogen carbonate

dodec-1-en-2-yl hydrogen carbonate (PubChem CID 87655862) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is dodec-1-en-2-yl hydrogen carbonate.

Molecular Properties

Compound Namedodec-1-en-2-yl hydrogen carbonate
PubChem CID87655862
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namedodec-1-en-2-yl hydrogen carbonate
SMILESC=C(CCCCCCCCCC)OC(=O)O
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-10-11-12(2)16-13(14)15/h2-11H2,1H3,(H,14,15)
InChIKeyNFKMSJBOWWVDOI-UHFFFAOYSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-henicos-1-en-2-yloxyhenicos-1-ene
CID 19992658
dec-1-en-2-yl 2,2,2-trifluoroacetate
CID 50900896
azane;carboxy octadecanoate
CID 174916170
non-1-en-2-yl benzoate
CID 18421349
sodium;carboxy octadecanoate;hydride
CID 174446369
octanoic acid;propanoic acid;ruthenium
CID 173427049
2-methoxyicos-1-ene
CID 175283491
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
1-tetradecanoyloxyethenyl tetradecanoate
CID 141442366
henicos-1-en-2-ol
CID 90735098
1-oct-1-en-2-yloxydodecane
CID 58247133
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808

Frequently Asked Questions

What is the IUPAC name of dodec-1-en-2-yl hydrogen carbonate?
The IUPAC name of dodec-1-en-2-yl hydrogen carbonate (CID 87655862) is dodec-1-en-2-yl hydrogen carbonate.
What is the SMILES notation for dodec-1-en-2-yl hydrogen carbonate?
The canonical SMILES for dodec-1-en-2-yl hydrogen carbonate is C=C(CCCCCCCCCC)OC(=O)O.
What is the InChIKey of dodec-1-en-2-yl hydrogen carbonate?
The InChIKey is NFKMSJBOWWVDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-10-11-12(2)16-13(14)15/h2-11H2,1H3,(H,14,15).
What are the key properties of dodec-1-en-2-yl hydrogen carbonate?
dodec-1-en-2-yl hydrogen carbonate has a molecular weight of 228.33 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-1-en-2-yl hydrogen carbonate is sourced from PubChem (CID 87655862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).