[2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate

C8H14O6 — CID 70636293

IUPAC[2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate
SMILESC=CCC(O)C(OCCO)OC(=O)O
InChIInChI=1S/C8H14O6/c1-2-3-6(10)7(13-5-4-9)14-8(11)12/h2,6-7,9-10H,1,3-5H2,(H,11,12)
InChIKeyOBVCWIXSZDIXMT-UHFFFAOYSA-N
MW206.19 g/mol
LogP-0.05
Rot. Bonds7

About [2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate

[2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate (PubChem CID 70636293) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is [2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate
PubChem CID70636293
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name[2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate
SMILESC=CCC(O)C(OCCO)OC(=O)O
InChIInChI=1S/C8H14O6/c1-2-3-6(10)7(13-5-4-9)14-8(11)12/h2,6-7,9-10H,1,3-5H2,(H,11,12)
InChIKeyOBVCWIXSZDIXMT-UHFFFAOYSA-N
XLogP-0.05
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
CID 118472254
(2R)-1,1-dimethoxypent-4-en-2-ol
CID 102353171
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452
2-[carboxy(2-hydroxyethoxy)methoxy]-2-(2-hydroxyethoxy)acetic acid
CID 118435325
1-hydroxyprop-2-enyl hydrogen carbonate
CID 87136419
2,3-bis(2-hydroxyethoxy)butanedioic acid
CID 174652716
[2-hydroxy-1-(2-hydroxyethoxy)propyl] 2-methylprop-2-enoate
CID 88729581
potassium 3-(2-hydroxyethoxy)hex-5-ene-1-sulfonate
CID 87997025
1-methoxy-2-methylhex-5-en-3-ol
CID 116502507
2-(2-hydroxyethoxy)ethanol;hexakis(prop-2-enoic acid)
CID 161223084
2-chloropent-4-enoic acid
CID 20540306
tris(2-(2-hydroxyethoxy)ethanol);prop-2-enoic acid
CID 173161681

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate?
The IUPAC name of [2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate (CID 70636293) is [2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate.
What is the SMILES notation for [2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate?
The canonical SMILES for [2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate is C=CCC(O)C(OCCO)OC(=O)O.
What is the InChIKey of [2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate?
The InChIKey is OBVCWIXSZDIXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c1-2-3-6(10)7(13-5-4-9)14-8(11)12/h2,6-7,9-10H,1,3-5H2,(H,11,12).
What are the key properties of [2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate?
[2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate has a molecular weight of 206.19 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-(2-hydroxyethoxy)pent-4-enyl] hydrogen carbonate is sourced from PubChem (CID 70636293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).