[1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate

C9H14O7 — CID 87655481

IUPAC[1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate
SMILESC=C(C)COCC(COC(=O)O)OC(=O)O
InChIInChI=1S/C9H14O7/c1-6(2)3-14-4-7(16-9(12)13)5-15-8(10)11/h7H,1,3-5H2,2H3,(H,10,11)(H,12,13)
InChIKeyHNUYRCBVAOESRF-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.34
Rot. Bonds7

About [1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate

[1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate (PubChem CID 87655481) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is [1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate
PubChem CID87655481
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name[1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate
SMILESC=C(C)COCC(COC(=O)O)OC(=O)O
InChIInChI=1S/C9H14O7/c1-6(2)3-14-4-7(16-9(12)13)5-15-8(10)11/h7H,1,3-5H2,2H3,(H,10,11)(H,12,13)
InChIKeyHNUYRCBVAOESRF-UHFFFAOYSA-N
XLogP1.34
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate
CID 87261802
1-[2-hydroxy-3-(2-methylprop-2-enoxy)propoxy]-3-(2-methylprop-2-enoxy)propan-2-ol
CID 87094768
2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid
CID 88515591
(1-carboxyoxy-3-methoxypropan-2-yl) carbonate
CID 19927087
[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate
CID 167020426
2,2-bis(2-methylprop-2-enoxy)acetic acid
CID 139999943
2-methylprop-2-enyl hydrogen carbonate;toluene
CID 70618978
propan-2-yl 2-(2-methylprop-2-enoxy)acetate
CID 15892945
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
(2S)-4-methyl-1-(2-methylprop-2-enoxy)pentan-2-amine
CID 58738316
1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine
CID 87231890

Frequently Asked Questions

What is the IUPAC name of [1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate?
The IUPAC name of [1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate (CID 87655481) is [1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate?
The canonical SMILES for [1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate is C=C(C)COCC(COC(=O)O)OC(=O)O.
What is the InChIKey of [1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate?
The InChIKey is HNUYRCBVAOESRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7/c1-6(2)3-14-4-7(16-9(12)13)5-15-8(10)11/h7H,1,3-5H2,2H3,(H,10,11)(H,12,13).
What are the key properties of [1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate?
[1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate has a molecular weight of 234.20 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate is sourced from PubChem (CID 87655481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).