2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid

C22H26O2S — CID 22634640

IUPAC2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)cs1
InChIInChI=1S/C22H26O2S/c1-13-9-17-18(22(5,6)8-7-21(17,3)4)11-16(13)15-10-19(25-12-15)14(2)20(23)24/h9-12H,2,7-8H2,1,3-6H3,(H,23,24)
InChIKeyNTWSHWIMIKZPAM-UHFFFAOYSA-N
MW354.52 g/mol
LogP6.17
Rot. Bonds3

About 2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid

2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 22634640) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid
PubChem CID22634640
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)cs1
InChIInChI=1S/C22H26O2S/c1-13-9-17-18(22(5,6)8-7-21(17,3)4)11-16(13)15-10-19(25-12-15)14(2)20(23)24/h9-12H,2,7-8H2,1,3-6H3,(H,23,24)
InChIKeyNTWSHWIMIKZPAM-UHFFFAOYSA-N
XLogP6.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid (CID 22634640) is 2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid is C=C(C(=O)O)c1cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)cs1.
What is the InChIKey of 2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is NTWSHWIMIKZPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S/c1-13-9-17-18(22(5,6)8-7-21(17,3)4)11-16(13)15-10-19(25-12-15)14(2)20(23)24/h9-12H,2,7-8H2,1,3-6H3,(H,23,24).
What are the key properties of 2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid?
2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 354.52 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 22634640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).