3-(prop-1-enoxymethyl)heptane

C11H22O — CID 123335431

IUPAC3-(prop-1-enoxymethyl)heptane
SMILESCC=COCC(CC)CCCC
InChIInChI=1S/C11H22O/c1-4-7-8-11(6-3)10-12-9-5-2/h5,9,11H,4,6-8,10H2,1-3H3
InChIKeyWCWLNYICLDWNPK-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.75
Rot. Bonds7

About 3-(prop-1-enoxymethyl)heptane

3-(prop-1-enoxymethyl)heptane (PubChem CID 123335431) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 3-(prop-1-enoxymethyl)heptane.

Molecular Properties

Compound Name3-(prop-1-enoxymethyl)heptane
PubChem CID123335431
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name3-(prop-1-enoxymethyl)heptane
SMILESCC=COCC(CC)CCCC
InChIInChI=1S/C11H22O/c1-4-7-8-11(6-3)10-12-9-5-2/h5,9,11H,4,6-8,10H2,1-3H3
InChIKeyWCWLNYICLDWNPK-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-1-enoxymethyl)heptane?
The IUPAC name of 3-(prop-1-enoxymethyl)heptane (CID 123335431) is 3-(prop-1-enoxymethyl)heptane.
What is the SMILES notation for 3-(prop-1-enoxymethyl)heptane?
The canonical SMILES for 3-(prop-1-enoxymethyl)heptane is CC=COCC(CC)CCCC.
What is the InChIKey of 3-(prop-1-enoxymethyl)heptane?
The InChIKey is WCWLNYICLDWNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-4-7-8-11(6-3)10-12-9-5-2/h5,9,11H,4,6-8,10H2,1-3H3.
What are the key properties of 3-(prop-1-enoxymethyl)heptane?
3-(prop-1-enoxymethyl)heptane has a molecular weight of 170.30 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-1-enoxymethyl)heptane is sourced from PubChem (CID 123335431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).