2-[3-[(E)-prop-1-enoxy]propyl]oxocane

C13H24O2 — CID 176603374

IUPAC2-[3-[(E)-prop-1-enoxy]propyl]oxocane
SMILESC/C=C/OCCCC1CCCCCCO1
InChIInChI=1S/C13H24O2/c1-2-10-14-11-7-9-13-8-5-3-4-6-12-15-13/h2,10,13H,3-9,11-12H2,1H3/b10-2+
InChIKeyTYWLYXKZNSDPRP-WTDSWWLTSA-N
MW212.33 g/mol
LogP3.67
Rot. Bonds5

About 2-[3-[(E)-prop-1-enoxy]propyl]oxocane

2-[3-[(E)-prop-1-enoxy]propyl]oxocane (PubChem CID 176603374) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-[3-[(E)-prop-1-enoxy]propyl]oxocane.

Molecular Properties

Compound Name2-[3-[(E)-prop-1-enoxy]propyl]oxocane
PubChem CID176603374
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-[3-[(E)-prop-1-enoxy]propyl]oxocane
SMILESC/C=C/OCCCC1CCCCCCO1
InChIInChI=1S/C13H24O2/c1-2-10-14-11-7-9-13-8-5-3-4-6-12-15-13/h2,10,13H,3-9,11-12H2,1H3/b10-2+
InChIKeyTYWLYXKZNSDPRP-WTDSWWLTSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cyclododecane, (1-propenyloxy)-
CID 5374044
2-[(E)-prop-1-enoxy]decane
CID 23217734
1,6-Bis(prop-1-enoxy)octane
CID 53934114
1,8-Bis(prop-1-enoxy)octane
CID 54370507
1,6-Bis(prop-1-enoxy)decane
CID 87891837
2,8-Bis(prop-1-en-2-yloxy)nonane
CID 132078446
1-Ethenoxy-10-prop-1-enoxydecane
CID 149646457
2-Prop-1-enoxydecane
CID 150008525
1,9-Bis(prop-1-enoxy)nonane
CID 150917428
Prop-1-enoxycyclooctane
CID 151595981
1-Ethenoxy-9-prop-1-enoxynonane
CID 152314073
4-Methoxy-1-prop-1-enoxytridecane
CID 152587936

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]oxocane?
The IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]oxocane (CID 176603374) is 2-[3-[(E)-prop-1-enoxy]propyl]oxocane.
What is the SMILES notation for 2-[3-[(E)-prop-1-enoxy]propyl]oxocane?
The canonical SMILES for 2-[3-[(E)-prop-1-enoxy]propyl]oxocane is C/C=C/OCCCC1CCCCCCO1.
What is the InChIKey of 2-[3-[(E)-prop-1-enoxy]propyl]oxocane?
The InChIKey is TYWLYXKZNSDPRP-WTDSWWLTSA-N. The full InChI is InChI=1S/C13H24O2/c1-2-10-14-11-7-9-13-8-5-3-4-6-12-15-13/h2,10,13H,3-9,11-12H2,1H3/b10-2+.
What are the key properties of 2-[3-[(E)-prop-1-enoxy]propyl]oxocane?
2-[3-[(E)-prop-1-enoxy]propyl]oxocane has a molecular weight of 212.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-prop-1-enoxy]propyl]oxocane is sourced from PubChem (CID 176603374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).