(E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol

C19H30O3S — CID 102067537

IUPAC(E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
SMILESCC1=CCS(=O)(=O)C1C(O)/C(C)=C/CC1=C(C)CCCC1(C)C
InChIInChI=1S/C19H30O3S/c1-13-7-6-11-19(4,5)16(13)9-8-14(2)17(20)18-15(3)10-12-23(18,21)22/h8,10,17-18,20H,6-7,9,11-12H2,1-5H3/b14-8+
InChIKeyRXRXKJFQWVPOTG-RIYZIHGNSA-N
MW338.51 g/mol
LogP3.95
Rot. Bonds4

About (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol

(E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol (PubChem CID 102067537) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
PubChem CID102067537
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Name(E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
SMILESCC1=CCS(=O)(=O)C1C(O)/C(C)=C/CC1=C(C)CCCC1(C)C
InChIInChI=1S/C19H30O3S/c1-13-7-6-11-19(4,5)16(13)9-8-14(2)17(20)18-15(3)10-12-23(18,21)22/h8,10,17-18,20H,6-7,9,11-12H2,1-5H3/b14-8+
InChIKeyRXRXKJFQWVPOTG-RIYZIHGNSA-N
XLogP3.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol with MolForge

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Related Compounds

(3-Methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
CID 392008
(E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 10928860
(E)-1-(3,4-dimethyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 10970224
(E)-1-[5-(methoxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 11111745
(E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 11141896
(E)-1-[5-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 168897149
(E)-1-[5-(hydroxymethyl)-4-methyl-1-oxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 168897151
[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1-oxo-2,5-dihydrothiophen-2-yl]methyl acetate
CID 168897154
[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]methyl propanoate
CID 168897155
[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol
CID 168897157
[5-[(E)-1-hydroxy-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]methyl acetate
CID 168897158
(E)-2-methyl-1-[4-methyl-1,1-dioxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophen-2-yl]pent-2-en-1-ol
CID 169809036

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?
The IUPAC name of (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol (CID 102067537) is (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol.
What is the SMILES notation for (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?
The canonical SMILES for (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol is CC1=CCS(=O)(=O)C1C(O)/C(C)=C/CC1=C(C)CCCC1(C)C.
What is the InChIKey of (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?
The InChIKey is RXRXKJFQWVPOTG-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H30O3S/c1-13-7-6-11-19(4,5)16(13)9-8-14(2)17(20)18-15(3)10-12-23(18,21)22/h8,10,17-18,20H,6-7,9,11-12H2,1-5H3/b14-8+.
What are the key properties of (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol?
(E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol has a molecular weight of 338.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol is sourced from PubChem (CID 102067537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).