4-(butoxymethyl)-5-methylhept-1-en-6-yne

C13H22O — CID 71392602

IUPAC4-(butoxymethyl)-5-methylhept-1-en-6-yne
SMILESC#CC(C)C(CC=C)COCCCC
InChIInChI=1S/C13H22O/c1-5-8-10-14-11-13(9-6-2)12(4)7-3/h3,6,12-13H,2,5,8-11H2,1,4H3
InChIKeyDYJDDZMPDWPALH-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.26
Rot. Bonds8

About 4-(butoxymethyl)-5-methylhept-1-en-6-yne

4-(butoxymethyl)-5-methylhept-1-en-6-yne (PubChem CID 71392602) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-(butoxymethyl)-5-methylhept-1-en-6-yne.

Molecular Properties

Compound Name4-(butoxymethyl)-5-methylhept-1-en-6-yne
PubChem CID71392602
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name4-(butoxymethyl)-5-methylhept-1-en-6-yne
SMILESC#CC(C)C(CC=C)COCCCC
InChIInChI=1S/C13H22O/c1-5-8-10-14-11-13(9-6-2)12(4)7-3/h3,6,12-13H,2,5,8-11H2,1,4H3
InChIKeyDYJDDZMPDWPALH-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.26
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-5-methylhept-1-en-6-yne?
The IUPAC name of 4-(butoxymethyl)-5-methylhept-1-en-6-yne (CID 71392602) is 4-(butoxymethyl)-5-methylhept-1-en-6-yne.
What is the SMILES notation for 4-(butoxymethyl)-5-methylhept-1-en-6-yne?
The canonical SMILES for 4-(butoxymethyl)-5-methylhept-1-en-6-yne is C#CC(C)C(CC=C)COCCCC.
What is the InChIKey of 4-(butoxymethyl)-5-methylhept-1-en-6-yne?
The InChIKey is DYJDDZMPDWPALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-5-8-10-14-11-13(9-6-2)12(4)7-3/h3,6,12-13H,2,5,8-11H2,1,4H3.
What are the key properties of 4-(butoxymethyl)-5-methylhept-1-en-6-yne?
4-(butoxymethyl)-5-methylhept-1-en-6-yne has a molecular weight of 194.32 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-5-methylhept-1-en-6-yne is sourced from PubChem (CID 71392602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).