(3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene

C15H24O — CID 162397521

IUPAC(3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene
SMILESC=C(COCC#CC)[C@H](C)CCC=C(C)C
InChIInChI=1S/C15H24O/c1-6-7-11-16-12-15(5)14(4)10-8-9-13(2)3/h9,14H,5,8,10-12H2,1-4H3/t14-/m1/s1
InChIKeyHMQGANIVNVYFGN-CQSZACIVSA-N
MW220.36 g/mol
LogP3.96
Rot. Bonds7

About (3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene

(3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene (PubChem CID 162397521) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene.

Molecular Properties

Compound Name(3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene
PubChem CID162397521
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene
SMILESC=C(COCC#CC)[C@H](C)CCC=C(C)C
InChIInChI=1S/C15H24O/c1-6-7-11-16-12-15(5)14(4)10-8-9-13(2)3/h9,14H,5,8,10-12H2,1-4H3/t14-/m1/s1
InChIKeyHMQGANIVNVYFGN-CQSZACIVSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.96
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 (3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene?
The IUPAC name of (3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene (CID 162397521) is (3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene.
What is the SMILES notation for (3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene?
The canonical SMILES for (3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene is C=C(COCC#CC)[C@H](C)CCC=C(C)C.
What is the InChIKey of (3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene?
The InChIKey is HMQGANIVNVYFGN-CQSZACIVSA-N. The full InChI is InChI=1S/C15H24O/c1-6-7-11-16-12-15(5)14(4)10-8-9-13(2)3/h9,14H,5,8,10-12H2,1-4H3/t14-/m1/s1.
What are the key properties of (3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene?
(3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene has a molecular weight of 220.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(but-2-ynoxymethyl)-3,7-dimethylocta-1,6-diene is sourced from PubChem (CID 162397521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).