6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran

C14H22O — CID 146182266

IUPAC6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
SMILESC#CCCC1(C)CCC2C(C)COC2C1
InChIInChI=1S/C14H22O/c1-4-5-7-14(3)8-6-12-11(2)10-15-13(12)9-14/h1,11-13H,5-10H2,2-3H3
InChIKeyYVOHGJCGUSSEOL-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.24
Rot. Bonds2

About 6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran

6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran (PubChem CID 146182266) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran.

Molecular Properties

Compound Name6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
PubChem CID146182266
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
SMILESC#CCCC1(C)CCC2C(C)COC2C1
InChIInChI=1S/C14H22O/c1-4-5-7-14(3)8-6-12-11(2)10-15-13(12)9-14/h1,11-13H,5-10H2,2-3H3
InChIKeyYVOHGJCGUSSEOL-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The IUPAC name of 6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran (CID 146182266) is 6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran.
What is the SMILES notation for 6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The canonical SMILES for 6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran is C#CCCC1(C)CCC2C(C)COC2C1.
What is the InChIKey of 6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The InChIKey is YVOHGJCGUSSEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-4-5-7-14(3)8-6-12-11(2)10-15-13(12)9-14/h1,11-13H,5-10H2,2-3H3.
What are the key properties of 6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran has a molecular weight of 206.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran is sourced from PubChem (CID 146182266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).