[1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate

C14H26O4 — CID 87069795

IUPAC[1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate
SMILESCCCCCC(CCC)CC(OC(=O)O)C1CO1
InChIInChI=1S/C14H26O4/c1-3-5-6-8-11(7-4-2)9-12(13-10-17-13)18-14(15)16/h11-13H,3-10H2,1-2H3,(H,15,16)
InChIKeyQDNCNARYJQGGET-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.84
Rot. Bonds10

About [1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate

[1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate (PubChem CID 87069795) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is [1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate
PubChem CID87069795
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name[1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate
SMILESCCCCCC(CCC)CC(OC(=O)O)C1CO1
InChIInChI=1S/C14H26O4/c1-3-5-6-8-11(7-4-2)9-12(13-10-17-13)18-14(15)16/h11-13H,3-10H2,1-2H3,(H,15,16)
InChIKeyQDNCNARYJQGGET-UHFFFAOYSA-N
XLogP3.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-(2-propyltetradecyl)propanedioic acid
CID 174968853
2-(1-tetradecoxyicosyl)oxirane
CID 88767792
nonadecan-4-yl hydrogen carbonate
CID 87300318
2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263030
7,9-dipropylhexadecane
CID 91047634
8-heptyl-10-propyloctadecane
CID 90802423
8-pentyl-6,10-dipropylpentadecane
CID 58892246
9-hexyl-7-propylheptadecane
CID 91243882
tricosan-7-yl hydrogen carbonate
CID 87300503
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310

Frequently Asked Questions

What is the IUPAC name of [1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate?
The IUPAC name of [1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate (CID 87069795) is [1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate.
What is the SMILES notation for [1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate?
The canonical SMILES for [1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate is CCCCCC(CCC)CC(OC(=O)O)C1CO1.
What is the InChIKey of [1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate?
The InChIKey is QDNCNARYJQGGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-5-6-8-11(7-4-2)9-12(13-10-17-13)18-14(15)16/h11-13H,3-10H2,1-2H3,(H,15,16).
What are the key properties of [1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate?
[1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate has a molecular weight of 258.36 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxiran-2-yl)-3-propyloctyl] hydrogen carbonate is sourced from PubChem (CID 87069795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).