2-hept-1-en-2-yloxane

C12H22O — CID 70645400

IUPAC2-hept-1-en-2-yloxane
SMILESC=C(CCCCC)C1CCCCO1
InChIInChI=1S/C12H22O/c1-3-4-5-8-11(2)12-9-6-7-10-13-12/h12H,2-10H2,1H3
InChIKeyJPZGSNXHGQABCZ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.69
Rot. Bonds5

About 2-hept-1-en-2-yloxane

2-hept-1-en-2-yloxane (PubChem CID 70645400) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-hept-1-en-2-yloxane.

Molecular Properties

Compound Name2-hept-1-en-2-yloxane
PubChem CID70645400
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-hept-1-en-2-yloxane
SMILESC=C(CCCCC)C1CCCCO1
InChIInChI=1S/C12H22O/c1-3-4-5-8-11(2)12-9-6-7-10-13-12/h12H,2-10H2,1H3
InChIKeyJPZGSNXHGQABCZ-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyran, 2-butyltetrahydro-6-methyl-4-methylene-
CID 91149
(2R,6R)-2-(2-methylprop-1-enyl)-6-pentyloxane
CID 101500817
2-Propyl-4-methylenetetrahydropyran
CID 12283592
2-Butyl-4-methylenetetrahydropyran
CID 13516143
2-(Oct-1-en-2-yl)oxirane
CID 15953213
[2-Methyl-1-(2-methylprop-2-enoxy)prop-2-enyl]cyclohexane
CID 20816777
2-Prop-1-en-2-yloxane
CID 68849969
2-But-1-en-2-yloxane
CID 70645401
2-(4-Methylpent-1-en-2-yl)oxane
CID 70645404
5-Methylidene-2-pentyloxane
CID 118489514
(2R)-5,5-difluoro-2-prop-1-en-2-yloxane
CID 146433106
2-Ethyl-4-methylideneoxane
CID 12347115

Frequently Asked Questions

What is the IUPAC name of 2-hept-1-en-2-yloxane?
The IUPAC name of 2-hept-1-en-2-yloxane (CID 70645400) is 2-hept-1-en-2-yloxane.
What is the SMILES notation for 2-hept-1-en-2-yloxane?
The canonical SMILES for 2-hept-1-en-2-yloxane is C=C(CCCCC)C1CCCCO1.
What is the InChIKey of 2-hept-1-en-2-yloxane?
The InChIKey is JPZGSNXHGQABCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-4-5-8-11(2)12-9-6-7-10-13-12/h12H,2-10H2,1H3.
What are the key properties of 2-hept-1-en-2-yloxane?
2-hept-1-en-2-yloxane has a molecular weight of 182.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-en-2-yloxane is sourced from PubChem (CID 70645400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).