5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate

C10H14O6 — CID 118472254

IUPAC5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
SMILESC=CCC(OC(=O)O)C(CC=C)OC(=O)O
InChIInChI=1S/C10H14O6/c1-3-5-7(15-9(11)12)8(6-4-2)16-10(13)14/h3-4,7-8H,1-2,5-6H2,(H,11,12)(H,13,14)
InChIKeySAYNJUQBBLHEIS-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.27
Rot. Bonds7

About 5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate

5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate (PubChem CID 118472254) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate.

Molecular Properties

Compound Name5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
PubChem CID118472254
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
SMILESC=CCC(OC(=O)O)C(CC=C)OC(=O)O
InChIInChI=1S/C10H14O6/c1-3-5-7(15-9(11)12)8(6-4-2)16-10(13)14/h3-4,7-8H,1-2,5-6H2,(H,11,12)(H,13,14)
InChIKeySAYNJUQBBLHEIS-UHFFFAOYSA-N
XLogP2.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylpent-4-enethioic S-acid
CID 88624358
[2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate
CID 70636293
3-(2-methylhex-5-en-3-yloxy)butanoic acid
CID 560138
1-hydroxyprop-2-enyl hydrogen carbonate
CID 87136419
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
2-chloropent-4-enoic acid
CID 20540306
2-(1-hydroxyethenyl)pent-4-enoic acid
CID 173039321
2-hepta-1,6-dien-4-ylpropanedioic acid
CID 88756063
[(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate
CID 134855892
[(1R,2S,3S)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate
CID 135009042
(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate
CID 87261802

Frequently Asked Questions

What is the IUPAC name of 5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate?
The IUPAC name of 5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate (CID 118472254) is 5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate.
What is the SMILES notation for 5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate?
The canonical SMILES for 5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate is C=CCC(OC(=O)O)C(CC=C)OC(=O)O.
What is the InChIKey of 5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate?
The InChIKey is SAYNJUQBBLHEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-5-7(15-9(11)12)8(6-4-2)16-10(13)14/h3-4,7-8H,1-2,5-6H2,(H,11,12)(H,13,14).
What are the key properties of 5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate?
5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate has a molecular weight of 230.22 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate is sourced from PubChem (CID 118472254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).