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

C23H28O3 — CID 11416879

IUPAC(E)-3-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid
SMILESCc1oc(/C=C/C(=O)O)cc1Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28O3/c1-15-17(14-18(26-15)7-9-21(24)25)12-16-6-8-19-20(13-16)23(4,5)11-10-22(19,2)3/h6-9,13-14H,10-12H2,1-5H3,(H,24,25)/b9-7+
InChIKeyPCLGZAGPVGBVBQ-VQHVLOKHSA-N
MW352.47 g/mol
LogP5.63
Rot. Bonds4

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

(E)-3-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid (PubChem CID 11416879) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (E)-3-[5-methyl-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-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid
PubChem CID11416879
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(E)-3-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid
SMILESCc1oc(/C=C/C(=O)O)cc1Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28O3/c1-15-17(14-18(26-15)7-9-21(24)25)12-16-6-8-19-20(13-16)23(4,5)11-10-22(19,2)3/h6-9,13-14H,10-12H2,1-5H3,(H,24,25)/b9-7+
InChIKeyPCLGZAGPVGBVBQ-VQHVLOKHSA-N
XLogP5.63
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.63
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 (E)-3-[5-methyl-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-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid (CID 11416879) is (E)-3-[5-methyl-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-[5-methyl-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-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid is Cc1oc(/C=C/C(=O)O)cc1Cc1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is PCLGZAGPVGBVBQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H28O3/c1-15-17(14-18(26-15)7-9-21(24)25)12-16-6-8-19-20(13-16)23(4,5)11-10-22(19,2)3/h6-9,13-14H,10-12H2,1-5H3,(H,24,25)/b9-7+.
What are the key properties of (E)-3-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid?
(E)-3-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 352.47 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 11416879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).