2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane

C24H46O3 — CID 58741730

IUPAC2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane
SMILESCCCCCCCOC(C1OC1CCCCCC)C1OC1CCCCCC
InChIInChI=1S/C24H46O3/c1-4-7-10-13-16-19-25-24(22-20(26-22)17-14-11-8-5-2)23-21(27-23)18-15-12-9-6-3/h20-24H,4-19H2,1-3H3
InChIKeyDCYVXFHGELICDA-UHFFFAOYSA-N
MW382.63 g/mol
LogP6.82
Rot. Bonds19

About 2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane

2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane (PubChem CID 58741730) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is 2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane.

Molecular Properties

Compound Name2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane
PubChem CID58741730
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane
SMILESCCCCCCCOC(C1OC1CCCCCC)C1OC1CCCCCC
InChIInChI=1S/C24H46O3/c1-4-7-10-13-16-19-25-24(22-20(26-22)17-14-11-8-5-2)23-21(27-23)18-15-12-9-6-3/h20-24H,4-19H2,1-3H3
InChIKeyDCYVXFHGELICDA-UHFFFAOYSA-N
XLogP6.82
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 56.82
H-Bond Donors ≤ 50
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

2-octyl-3-propan-2-yloxirane
CID 123177081
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-heptyl-3-octyloxirane
CID 57269313
1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid
CID 126707966
7-hydroperoxy-1-(3-octyloxiran-2-yl)heptane-1-sulfonic acid
CID 126707910
2-butyl-3-undecyloxirane
CID 88518775
(2S,3R)-2-(2-methoxyethyl)-3-octyloxirane
CID 71399049
(3S)-2-heptyl-3-methyloxirane
CID 22212077
(3S)-2-hexyl-3-methyloxirane
CID 22212703

Frequently Asked Questions

What is the IUPAC name of 2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane?
The IUPAC name of 2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane (CID 58741730) is 2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane.
What is the SMILES notation for 2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane?
The canonical SMILES for 2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane is CCCCCCCOC(C1OC1CCCCCC)C1OC1CCCCCC.
What is the InChIKey of 2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane?
The InChIKey is DCYVXFHGELICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3/c1-4-7-10-13-16-19-25-24(22-20(26-22)17-14-11-8-5-2)23-21(27-23)18-15-12-9-6-3/h20-24H,4-19H2,1-3H3.
What are the key properties of 2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane?
2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane has a molecular weight of 382.63 g/mol, XLogP of 6.82, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane is sourced from PubChem (CID 58741730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).