(E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid

C26H32O3 — CID 10135144

IUPAC(E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid
SMILESCc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H32O3/c1-16-13-21-22(26(4,5)12-11-25(21,2)3)15-19(16)18-7-6-8-23-20(18)14-17(29-23)9-10-24(27)28/h9-10,13-15,18H,6-8,11-12H2,1-5H3,(H,27,28)/b10-9+
InChIKeyIOYHUMXQADXBLL-MDZDMXLPSA-N
MW392.54 g/mol
LogP6.50
Rot. Bonds3

About (E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid

(E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid (PubChem CID 10135144) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is (E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid
PubChem CID10135144
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name(E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid
SMILESCc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H32O3/c1-16-13-21-22(26(4,5)12-11-25(21,2)3)15-19(16)18-7-6-8-23-20(18)14-17(29-23)9-10-24(27)28/h9-10,13-15,18H,6-8,11-12H2,1-5H3,(H,27,28)/b10-9+
InChIKeyIOYHUMXQADXBLL-MDZDMXLPSA-N
XLogP6.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.50
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-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid (CID 10135144) is (E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid is Cc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid?
The InChIKey is IOYHUMXQADXBLL-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H32O3/c1-16-13-21-22(26(4,5)12-11-25(21,2)3)15-19(16)18-7-6-8-23-20(18)14-17(29-23)9-10-24(27)28/h9-10,13-15,18H,6-8,11-12H2,1-5H3,(H,27,28)/b10-9+.
What are the key properties of (E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid?
(E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid has a molecular weight of 392.54 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10135144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).