2-methylpent-2-enyl hydrogen carbonate

C7H12O3 — CID 173361904

IUPAC2-methylpent-2-enyl hydrogen carbonate
SMILESCCC=C(C)COC(=O)O
InChIInChI=1S/C7H12O3/c1-3-4-6(2)5-10-7(8)9/h4H,3,5H2,1-2H3,(H,8,9)
InChIKeyLXXUHNQJKRZFRP-UHFFFAOYSA-N
MW144.17 g/mol
LogP2.04
Rot. Bonds3

About 2-methylpent-2-enyl hydrogen carbonate

2-methylpent-2-enyl hydrogen carbonate (PubChem CID 173361904) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-methylpent-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name2-methylpent-2-enyl hydrogen carbonate
PubChem CID173361904
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-methylpent-2-enyl hydrogen carbonate
SMILESCCC=C(C)COC(=O)O
InChIInChI=1S/C7H12O3/c1-3-4-6(2)5-10-7(8)9/h4H,3,5H2,1-2H3,(H,8,9)
InChIKeyLXXUHNQJKRZFRP-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylpent-2-enyl benzoate
CID 67081704
2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate
CID 143817709
[(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate
CID 101011566
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
hex-3-en-3-yl hydrogen carbonate
CID 87144135
2-methyldec-2-enyl acetate
CID 123999734
CID 175866071
CID 175866071
ethyl hydrogen carbonate;sulfane
CID 174718172
methane;(E)-3-methylhex-3-ene
CID 157350431
methane;(Z)-3-methylhex-3-ene
CID 168892321
CID 131876272
CID 131876272
ethyl (E)-2-methylpent-2-enoate
CID 6436311

Frequently Asked Questions

What is the IUPAC name of 2-methylpent-2-enyl hydrogen carbonate?
The IUPAC name of 2-methylpent-2-enyl hydrogen carbonate (CID 173361904) is 2-methylpent-2-enyl hydrogen carbonate.
What is the SMILES notation for 2-methylpent-2-enyl hydrogen carbonate?
The canonical SMILES for 2-methylpent-2-enyl hydrogen carbonate is CCC=C(C)COC(=O)O.
What is the InChIKey of 2-methylpent-2-enyl hydrogen carbonate?
The InChIKey is LXXUHNQJKRZFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-6(2)5-10-7(8)9/h4H,3,5H2,1-2H3,(H,8,9).
What are the key properties of 2-methylpent-2-enyl hydrogen carbonate?
2-methylpent-2-enyl hydrogen carbonate has a molecular weight of 144.17 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-2-enyl hydrogen carbonate is sourced from PubChem (CID 173361904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).