(E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid

C22H26O3 — CID 11416475

IUPAC(E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid
SMILESCC1(C)CCC(C)(C)c2cc(Cc3coc(/C=C/C(=O)O)c3)ccc21
InChIInChI=1S/C22H26O3/c1-21(2)9-10-22(3,4)19-13-15(5-7-18(19)21)11-16-12-17(25-14-16)6-8-20(23)24/h5-8,12-14H,9-11H2,1-4H3,(H,23,24)/b8-6+
InChIKeyGPLSMLHEZAREAH-SOFGYWHQSA-N
MW338.45 g/mol
LogP5.32
Rot. Bonds4

About (E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid

(E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid (PubChem CID 11416475) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid
PubChem CID11416475
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid
SMILESCC1(C)CCC(C)(C)c2cc(Cc3coc(/C=C/C(=O)O)c3)ccc21
InChIInChI=1S/C22H26O3/c1-21(2)9-10-22(3,4)19-13-15(5-7-18(19)21)11-16-12-17(25-14-16)6-8-20(23)24/h5-8,12-14H,9-11H2,1-4H3,(H,23,24)/b8-6+
InChIKeyGPLSMLHEZAREAH-SOFGYWHQSA-N
XLogP5.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.32
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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Related Compounds

4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556
Methuyl tanshinonate
CID 624381
Methyl Tanshinonate
CID 14610613
(-)-Hardwickiic acid
CID 15559629
2-Furancarboxylic acid, 5-(2-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)-1-propenyl)-, (E)-
CID 6366727
Tanshinone IIA anhydride
CID 14609844
5-(2-(Furan-3-YL)ethyl)-8A-(hydroxymethyl)-5,6-dimethyl-3,4,4A,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 12310371
4-(Heptyloxy)-4'-biphenylcarboxylic Acid
CID 4433908
4-(4-Tert-butylphenoxymethyl)benzoic acid
CID 585049
(+)-Hardwickiic Acid
CID 15559627
4'-(4-Hydroxybutoxy)-3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)biphenyl-4-carboxylic acid
CID 16661643
4'-(3-Hydroxypropoxy)-3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)biphenyl-4-carboxylic acid
CID 16661644

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid (CID 11416475) is (E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid is CC1(C)CCC(C)(C)c2cc(Cc3coc(/C=C/C(=O)O)c3)ccc21.
What is the InChIKey of (E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is GPLSMLHEZAREAH-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H26O3/c1-21(2)9-10-22(3,4)19-13-15(5-7-18(19)21)11-16-12-17(25-14-16)6-8-20(23)24/h5-8,12-14H,9-11H2,1-4H3,(H,23,24)/b8-6+.
What are the key properties of (E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid?
(E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 338.45 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 11416475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).