2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene

C21H32S — CID 89012218

IUPAC2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene
SMILESC=C(C)/C(=C\C=C(/C)c1ccc(C(C)CC)s1)C(C)(C)CC
InChIInChI=1S/C21H32S/c1-9-16(5)19-13-14-20(22-19)17(6)11-12-18(15(3)4)21(7,8)10-2/h11-14,16H,3,9-10H2,1-2,4-8H3/b17-11+,18-12+
InChIKeyXHGOKGNKUDLTIG-JYFOCSDGSA-N
MW316.55 g/mol
LogP7.60
Rot. Bonds7

About 2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene

2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene (PubChem CID 89012218) has the molecular formula C21H32S and a molecular weight of 316.55 g/mol. Its IUPAC name is 2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene.

Molecular Properties

Compound Name2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene
PubChem CID89012218
Molecular FormulaC21H32S
Molecular Weight316.55 g/mol
Exact Mass316.22
IUPAC Name2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene
SMILESC=C(C)/C(=C\C=C(/C)c1ccc(C(C)CC)s1)C(C)(C)CC
InChIInChI=1S/C21H32S/c1-9-16(5)19-13-14-20(22-19)17(6)11-12-18(15(3)4)21(7,8)10-2/h11-14,16H,3,9-10H2,1-2,4-8H3/b17-11+,18-12+
InChIKeyXHGOKGNKUDLTIG-JYFOCSDGSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 57.60
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-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene?
The IUPAC name of 2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene (CID 89012218) is 2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene.
What is the SMILES notation for 2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene?
The canonical SMILES for 2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene is C=C(C)/C(=C\C=C(/C)c1ccc(C(C)CC)s1)C(C)(C)CC.
What is the InChIKey of 2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene?
The InChIKey is XHGOKGNKUDLTIG-JYFOCSDGSA-N. The full InChI is InChI=1S/C21H32S/c1-9-16(5)19-13-14-20(22-19)17(6)11-12-18(15(3)4)21(7,8)10-2/h11-14,16H,3,9-10H2,1-2,4-8H3/b17-11+,18-12+.
What are the key properties of 2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene?
2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene has a molecular weight of 316.55 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[(2E,4E)-6,6-dimethyl-5-prop-1-en-2-ylocta-2,4-dien-2-yl]thiophene is sourced from PubChem (CID 89012218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).