but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane

C23H48O2 — CID 177189450

IUPACbut-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane
SMILESC=CC1=C(/C=C\C)OCCCO1.C=CCC.CC.CC.CC.CCC
InChIInChI=1S/C10H14O2.C4H8.C3H8.3C2H6/c1-3-6-10-9(4-2)11-7-5-8-12-10;1-3-4-2;1-3-2;3*1-2/h3-4,6H,2,5,7-8H2,1H3;3H,1,4H2,2H3;3H2,1-2H3;3*1-2H3/b6-3-;;;;;
InChIKeyIATLEYUNHALKBF-KOYZXBCESA-N
MW356.64 g/mol
LogP8.47
Rot. Bonds3

About but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane

but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane (PubChem CID 177189450) has the molecular formula C23H48O2 and a molecular weight of 356.64 g/mol. Its IUPAC name is but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane.

Molecular Properties

Compound Namebut-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane
PubChem CID177189450
Molecular FormulaC23H48O2
Molecular Weight356.64 g/mol
Exact Mass356.37
IUPAC Namebut-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane
SMILESC=CC1=C(/C=C\C)OCCCO1.C=CCC.CC.CC.CC.CCC
InChIInChI=1S/C10H14O2.C4H8.C3H8.3C2H6/c1-3-6-10-9(4-2)11-7-5-8-12-10;1-3-4-2;1-3-2;3*1-2/h3-4,6H,2,5,7-8H2,1H3;3H,1,4H2,2H3;3H2,1-2H3;3*1-2H3/b6-3-;;;;;
InChIKeyIATLEYUNHALKBF-KOYZXBCESA-N
XLogP8.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(ethenyl)-6,7-dihydro-5H-1,4-dioxepine;ethane
CID 168899023
5,6-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,4-dioxine
CID 146396950
6-ethenyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-pyran
CID 70273510
ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 142875398
ethane;6-ethenyl-7-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-oxazepine
CID 145208551
4,5-bis[(Z)-prop-1-enyl]-2,3-dihydrofuran;ethane
CID 145446824
but-1-ene;ethane;ethene;propane
CID 144521241
but-1-ene;dihydrofluoride
CID 175726295
1-[6-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-dioxin-2-yl]-N-methylmethanamine
CID 142260505
but-1-ene;(Z)-pent-2-ene
CID 156866422
O-[6-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyran-5-yl]hydroxylamine
CID 121419762
but-1-ene;but-2-ene;prop-1-ene
CID 160918287

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane?
The IUPAC name of but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane (CID 177189450) is but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane.
What is the SMILES notation for but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane?
The canonical SMILES for but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane is C=CC1=C(/C=C\C)OCCCO1.C=CCC.CC.CC.CC.CCC.
What is the InChIKey of but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane?
The InChIKey is IATLEYUNHALKBF-KOYZXBCESA-N. The full InChI is InChI=1S/C10H14O2.C4H8.C3H8.3C2H6/c1-3-6-10-9(4-2)11-7-5-8-12-10;1-3-4-2;1-3-2;3*1-2/h3-4,6H,2,5,7-8H2,1H3;3H,1,4H2,2H3;3H2,1-2H3;3*1-2H3/b6-3-;;;;;.
What are the key properties of but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane?
but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane has a molecular weight of 356.64 g/mol, XLogP of 8.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-dioxepine;propane is sourced from PubChem (CID 177189450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).