7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid

C19H22O2S — CID 54056410

IUPAC7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CS2)=CC(=O)O
InChIInChI=1S/C19H22O2S/c1-13(10-18(20)21)6-5-7-14(2)15-8-9-17-16(11-15)19(3,4)12-22-17/h5-11H,12H2,1-4H3,(H,20,21)
InChIKeyLWOPJLGICWVJGG-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.06
Rot. Bonds4

About 7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid

7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 54056410) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid
PubChem CID54056410
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CS2)=CC(=O)O
InChIInChI=1S/C19H22O2S/c1-13(10-18(20)21)6-5-7-14(2)15-8-9-17-16(11-15)19(3,4)12-22-17/h5-11H,12H2,1-4H3,(H,20,21)
InChIKeyLWOPJLGICWVJGG-UHFFFAOYSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 125306901
ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate
CID 54436112
(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 88786097
(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 173292935
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 54052728
(2E,4E,6Z)-4-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
CID 88701368
4-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienamide
CID 88701800
3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid
CID 57315797
4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
CID 18646291
(2E,4E,6Z)-8,8,8-trifluoro-7-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 86594542
1,1,4-trimethyl-6-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-2H-naphthalene
CID 20646486

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of 7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid (CID 54056410) is 7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for 7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for 7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid is CC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CS2)=CC(=O)O.
What is the InChIKey of 7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is LWOPJLGICWVJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-13(10-18(20)21)6-5-7-14(2)15-8-9-17-16(11-15)19(3,4)12-22-17/h5-11H,12H2,1-4H3,(H,20,21).
What are the key properties of 7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid?
7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 314.45 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 54056410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).