1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate

C22H38O5 — CID 177266056

IUPAC1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)OC1COCOC1
InChIInChI=1S/C22H38O5/c1-2-3-4-5-7-10-13-20-21(27-20)14-11-8-6-9-12-15-22(23)26-19-16-24-18-25-17-19/h7,10,19-21H,2-6,8-9,11-18H2,1H3/b10-7-
InChIKeyBFMDSMPCXXMWNP-YFHOEESVSA-N
MW382.54 g/mol
LogP4.93
Rot. Bonds15

About 1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate

1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate (PubChem CID 177266056) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate.

Molecular Properties

Compound Name1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
PubChem CID177266056
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)OC1COCOC1
InChIInChI=1S/C22H38O5/c1-2-3-4-5-7-10-13-20-21(27-20)14-11-8-6-9-12-15-22(23)26-19-16-24-18-25-17-19/h7,10,19-21H,2-6,8-9,11-18H2,1H3/b10-7-
InChIKeyBFMDSMPCXXMWNP-YFHOEESVSA-N
XLogP4.93
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
CID 140991334
[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 88567199
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251
ethyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 163075252
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate
CID 157004660
[(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002835
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002834
8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
CID 87187815
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 162873724
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
CID 157005077

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate?
The IUPAC name of 1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate (CID 177266056) is 1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate.
What is the SMILES notation for 1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate?
The canonical SMILES for 1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC1COCOC1.
What is the InChIKey of 1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate?
The InChIKey is BFMDSMPCXXMWNP-YFHOEESVSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-3-4-5-7-10-13-20-21(27-20)14-11-8-6-9-12-15-22(23)26-19-16-24-18-25-17-19/h7,10,19-21H,2-6,8-9,11-18H2,1H3/b10-7-.
What are the key properties of 1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate?
1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate has a molecular weight of 382.54 g/mol, XLogP of 4.93, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate is sourced from PubChem (CID 177266056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).