2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran

C14H14O — CID 138612128

IUPAC2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran
SMILESC=C/C=C\c1oc2ccc(C)cc2c1C
InChIInChI=1S/C14H14O/c1-4-5-6-13-11(3)12-9-10(2)7-8-14(12)15-13/h4-9H,1H2,2-3H3/b6-5-
InChIKeyGMLLZHYYIIZKRN-WAYWQWQTSA-N
MW198.26 g/mol
LogP4.25
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran

2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran (PubChem CID 138612128) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran
PubChem CID138612128
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran
SMILESC=C/C=C\c1oc2ccc(C)cc2c1C
InChIInChI=1S/C14H14O/c1-4-5-6-13-11(3)12-9-10(2)7-8-14(12)15-13/h4-9H,1H2,2-3H3/b6-5-
InChIKeyGMLLZHYYIIZKRN-WAYWQWQTSA-N
XLogP4.25
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran (CID 138612128) is 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran is C=C/C=C\c1oc2ccc(C)cc2c1C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran?
The InChIKey is GMLLZHYYIIZKRN-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H14O/c1-4-5-6-13-11(3)12-9-10(2)7-8-14(12)15-13/h4-9H,1H2,2-3H3/b6-5-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran?
2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran has a molecular weight of 198.26 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran is sourced from PubChem (CID 138612128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).