2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane

C16H20O — CID 145283803

IUPAC2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane
SMILESC=C/C=C\c1oc2c(C)cccc2c1C.CC
InChIInChI=1S/C14H14O.C2H6/c1-4-5-9-13-11(3)12-8-6-7-10(2)14(12)15-13;1-2/h4-9H,1H2,2-3H3;1-2H3/b9-5-;
InChIKeyCVSSPDAZUQAOLN-UYTGOYFPSA-N
MW228.33 g/mol
LogP5.28
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane

2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane (PubChem CID 145283803) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane
PubChem CID145283803
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane
SMILESC=C/C=C\c1oc2c(C)cccc2c1C.CC
InChIInChI=1S/C14H14O.C2H6/c1-4-5-9-13-11(3)12-8-6-7-10(2)14(12)15-13;1-2/h4-9H,1H2,2-3H3;1-2H3/b9-5-;
InChIKeyCVSSPDAZUQAOLN-UYTGOYFPSA-N
XLogP5.28
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.33
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid
CID 144537251
3-buta-1,3-dienyl-7-methyl-1-benzofuran
CID 123923676
2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran
CID 138612128
CID 174024202
CID 174024202
20-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]-42-dibenzofuran-4-yl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene
CID 170071170
2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 145283704
2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane
CID 170578717
N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine
CID 142340766
3,6-dimethyldibenzofuran;ethane
CID 142097287
3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile
CID 146542844
2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane
CID 142171523
10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine
CID 146426515

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane (CID 145283803) is 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane is C=C/C=C\c1oc2c(C)cccc2c1C.CC.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane?
The InChIKey is CVSSPDAZUQAOLN-UYTGOYFPSA-N. The full InChI is InChI=1S/C14H14O.C2H6/c1-4-5-9-13-11(3)12-8-6-7-10(2)14(12)15-13;1-2/h4-9H,1H2,2-3H3;1-2H3/b9-5-;.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane?
2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane has a molecular weight of 228.33 g/mol, XLogP of 5.28, 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]-3,7-dimethyl-1-benzofuran;ethane is sourced from PubChem (CID 145283803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).