6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene

C14H20O — CID 45096940

IUPAC6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene
SMILESC#CCCC1(OCC=C)CCCC=C1C
InChIInChI=1S/C14H20O/c1-4-6-10-14(15-12-5-2)11-8-7-9-13(14)3/h1,5,9H,2,6-8,10-12H2,3H3
InChIKeyWNECJMAQVYUJMK-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.47
Rot. Bonds5

About 6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene

6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene (PubChem CID 45096940) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene.

Molecular Properties

Compound Name6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene
PubChem CID45096940
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene
SMILESC#CCCC1(OCC=C)CCCC=C1C
InChIInChI=1S/C14H20O/c1-4-6-10-14(15-12-5-2)11-8-7-9-13(14)3/h1,5,9H,2,6-8,10-12H2,3H3
InChIKeyWNECJMAQVYUJMK-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene?
The IUPAC name of 6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene (CID 45096940) is 6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene.
What is the SMILES notation for 6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene?
The canonical SMILES for 6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene is C#CCCC1(OCC=C)CCCC=C1C.
What is the InChIKey of 6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene?
The InChIKey is WNECJMAQVYUJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-4-6-10-14(15-12-5-2)11-8-7-9-13(14)3/h1,5,9H,2,6-8,10-12H2,3H3.
What are the key properties of 6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene?
6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene has a molecular weight of 204.31 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene is sourced from PubChem (CID 45096940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).