(2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol

C15H24O3S — CID 14565891

IUPAC(2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
SMILESCC1=CCS(=O)(=O)C1C/C=C(\C)/CC/C=C(\C)/CO
InChIInChI=1S/C15H24O3S/c1-12(5-4-6-13(2)11-16)7-8-15-14(3)9-10-19(15,17)18/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3/b12-7+,13-6+
InChIKeyFEHXEKRHNQQBHX-GTAKWKLUSA-N
MW284.40 g/mol
LogP2.30
Rot. Bonds6

About (2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol

(2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol (PubChem CID 14565891) has the molecular formula C15H24O3S and a molecular weight of 284.40 g/mol. Its IUPAC name is (2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol.

Molecular Properties

Compound Name(2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
PubChem CID14565891
Molecular FormulaC15H24O3S
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC Name(2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
SMILESCC1=CCS(=O)(=O)C1C/C=C(\C)/CC/C=C(\C)/CO
InChIInChI=1S/C15H24O3S/c1-12(5-4-6-13(2)11-16)7-8-15-14(3)9-10-19(15,17)18/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3/b12-7+,13-6+
InChIKeyFEHXEKRHNQQBHX-GTAKWKLUSA-N
XLogP2.30
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity490

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol?
The IUPAC name of (2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol (CID 14565891) is (2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol.
What is the SMILES notation for (2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol?
The canonical SMILES for (2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol is CC1=CCS(=O)(=O)C1C/C=C(\C)/CC/C=C(\C)/CO.
What is the InChIKey of (2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol?
The InChIKey is FEHXEKRHNQQBHX-GTAKWKLUSA-N. The full InChI is InChI=1S/C15H24O3S/c1-12(5-4-6-13(2)11-16)7-8-15-14(3)9-10-19(15,17)18/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3/b12-7+,13-6+.
What are the key properties of (2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol?
(2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol has a molecular weight of 284.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-dimethyl-8-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol is sourced from PubChem (CID 14565891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).