4-hept-1-en-4-yloxane

C12H22O — CID 56624761

IUPAC4-hept-1-en-4-yloxane
SMILESC=CCC(CCC)C1CCOCC1
InChIInChI=1S/C12H22O/c1-3-5-11(6-4-2)12-7-9-13-10-8-12/h3,11-12H,1,4-10H2,2H3
InChIKeyYYKKGYQBVPQRHK-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.41
Rot. Bonds5

About 4-hept-1-en-4-yloxane

4-hept-1-en-4-yloxane (PubChem CID 56624761) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-hept-1-en-4-yloxane.

Molecular Properties

Compound Name4-hept-1-en-4-yloxane
PubChem CID56624761
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-hept-1-en-4-yloxane
SMILESC=CCC(CCC)C1CCOCC1
InChIInChI=1S/C12H22O/c1-3-5-11(6-4-2)12-7-9-13-10-8-12/h3,11-12H,1,4-10H2,2H3
InChIKeyYYKKGYQBVPQRHK-UHFFFAOYSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-deuterio-3-methylpent-1-enoxy]methylcyclohexane
CID 14970181
Thromboxene
CID 57129285
Cyclohexane, 1-(ethoxymethyl)-4-methylene-
CID 564665
7-Methoxymethyl-2-menthene
CID 129802620
(1r,4r)-7-Methoxymethyl-2-menthene
CID 129802658
d2-Allyltetrahydro-2h-pyran
CID 129827788
[(Z)-1-deuteriohex-1-enoxy]methylcyclohexane
CID 134987913
(2R,3S)-3-ethenyl-2-propyloxane
CID 134995819
4-butyl-3,4-dihydro-2H-pyran
CID 15353587
4-(2-Methoxyethyl)oct-1-ene
CID 12680837
(2R,4S)-4-methyl-2-prop-2-enyloxane
CID 15507559
10-Methyl-11-propoxyundec-1-ene
CID 17824990

Frequently Asked Questions

What is the IUPAC name of 4-hept-1-en-4-yloxane?
The IUPAC name of 4-hept-1-en-4-yloxane (CID 56624761) is 4-hept-1-en-4-yloxane.
What is the SMILES notation for 4-hept-1-en-4-yloxane?
The canonical SMILES for 4-hept-1-en-4-yloxane is C=CCC(CCC)C1CCOCC1.
What is the InChIKey of 4-hept-1-en-4-yloxane?
The InChIKey is YYKKGYQBVPQRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-5-11(6-4-2)12-7-9-13-10-8-12/h3,11-12H,1,4-10H2,2H3.
What are the key properties of 4-hept-1-en-4-yloxane?
4-hept-1-en-4-yloxane has a molecular weight of 182.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-1-en-4-yloxane is sourced from PubChem (CID 56624761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).