2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane

C14H22O — CID 170578717

IUPAC2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane
SMILESC=C/C=C\c1oc(C(C)C)cc1C.CC
InChIInChI=1S/C12H16O.C2H6/c1-5-6-7-11-10(4)8-12(13-11)9(2)3;1-2/h5-9H,1H2,2-4H3;1-2H3/b7-6-;
InChIKeyOFLQIEGPAFKNHO-NAFXZHHSSA-N
MW206.33 g/mol
LogP4.94
Rot. Bonds3

About 2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane

2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane (PubChem CID 170578717) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane
PubChem CID170578717
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane
SMILESC=C/C=C\c1oc(C(C)C)cc1C.CC
InChIInChI=1S/C12H16O.C2H6/c1-5-6-7-11-10(4)8-12(13-11)9(2)3;1-2/h5-9H,1H2,2-4H3;1-2H3/b7-6-;
InChIKeyOFLQIEGPAFKNHO-NAFXZHHSSA-N
XLogP4.94
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.94
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-methyl-5-propan-2-ylfuran;ethane?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane (CID 170578717) is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane is C=C/C=C\c1oc(C(C)C)cc1C.CC.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane?
The InChIKey is OFLQIEGPAFKNHO-NAFXZHHSSA-N. The full InChI is InChI=1S/C12H16O.C2H6/c1-5-6-7-11-10(4)8-12(13-11)9(2)3;1-2/h5-9H,1H2,2-4H3;1-2H3/b7-6-;.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane?
2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane has a molecular weight of 206.33 g/mol, XLogP of 4.94, 3 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-methyl-5-propan-2-ylfuran;ethane is sourced from PubChem (CID 170578717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).