2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene

C17H34O9 — CID 173246259

IUPAC2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene
SMILESC=CC.CCCCCC(C)=O.COCCO.O=C(O)OCCOC(=O)O
InChIInChI=1S/C7H14O.C4H6O6.C3H8O2.C3H6/c1-3-4-5-6-7(2)8;5-3(6)9-1-2-10-4(7)8;1-5-3-2-4;1-3-2/h3-6H2,1-2H3;1-2H2,(H,5,6)(H,7,8);4H,2-3H2,1H3;3H,1H2,2H3
InChIKeyCSXZKBKFIGZDQI-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.35
Rot. Bonds9

About 2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene

2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene (PubChem CID 173246259) has the molecular formula C17H34O9 and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene.

Molecular Properties

Compound Name2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene
PubChem CID173246259
Molecular FormulaC17H34O9
Molecular Weight382.45 g/mol
Exact Mass382.22
IUPAC Name2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene
SMILESC=CC.CCCCCC(C)=O.COCCO.O=C(O)OCCOC(=O)O
InChIInChI=1S/C7H14O.C4H6O6.C3H8O2.C3H6/c1-3-4-5-6-7(2)8;5-3(6)9-1-2-10-4(7)8;1-5-3-2-4;1-3-2/h3-6H2,1-2H3;1-2H2,(H,5,6)(H,7,8);4H,2-3H2,1H3;3H,1H2,2H3
InChIKeyCSXZKBKFIGZDQI-UHFFFAOYSA-N
XLogP3.35
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hexan-2-one;2-methoxyethanol
CID 158133089
2-methoxyethanol;nonakis(prop-1-ene)
CID 173188725
2-methoxyethanol;tris(prop-1-ene)
CID 172995123
2-methoxyethyl 4-oxopentanoate;tris(prop-1-ene)
CID 173476509
2-butoxyethanol;2-methoxyethanol;bis(prop-1-ene)
CID 173295761
4-oxopentyl hydrogen carbonate
CID 59356220
butan-1-ol;heptan-2-one
CID 87902708
ethane-1,2-diol;henicosan-2-one
CID 167612528
ethane-1,2-diol;ethoxyethane;2-methoxyethanol;prop-1-ene;propyl acetate
CID 172999009
2-methoxyethyl butanoate;tris(prop-1-ene)
CID 173481556
buta-1,3-diene;butyl hydrogen carbonate
CID 87173183
acetaldehyde;undecan-2-one
CID 87112507

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene?
The IUPAC name of 2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene (CID 173246259) is 2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene.
What is the SMILES notation for 2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene?
The canonical SMILES for 2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene is C=CC.CCCCCC(C)=O.COCCO.O=C(O)OCCOC(=O)O.
What is the InChIKey of 2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene?
The InChIKey is CSXZKBKFIGZDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C4H6O6.C3H8O2.C3H6/c1-3-4-5-6-7(2)8;5-3(6)9-1-2-10-4(7)8;1-5-3-2-4;1-3-2/h3-6H2,1-2H3;1-2H2,(H,5,6)(H,7,8);4H,2-3H2,1H3;3H,1H2,2H3.
What are the key properties of 2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene?
2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene has a molecular weight of 382.45 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxyethyl hydrogen carbonate;heptan-2-one;2-methoxyethanol;prop-1-ene is sourced from PubChem (CID 173246259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).