(2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid

C25H34O3 — CID 10619935

IUPAC(2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H34O3/c1-8-28-22-16-21-20(24(4,5)12-13-25(21,6)7)15-19(22)18(3)11-9-10-17(2)14-23(26)27/h9-11,14-16H,8,12-13H2,1-7H3,(H,26,27)/b10-9+,17-14+,18-11-
InChIKeyFBMOYGVRPZARPX-SFTNPHNRSA-N
MW382.54 g/mol
LogP6.42
Rot. Bonds6

About (2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid

(2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 10619935) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
PubChem CID10619935
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H34O3/c1-8-28-22-16-21-20(24(4,5)12-13-25(21,6)7)15-19(22)18(3)11-9-10-17(2)14-23(26)27/h9-11,14-16H,8,12-13H2,1-7H3,(H,26,27)/b10-9+,17-14+,18-11-
InChIKeyFBMOYGVRPZARPX-SFTNPHNRSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.42
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid (CID 10619935) is (2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid is CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C.
What is the InChIKey of (2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is FBMOYGVRPZARPX-SFTNPHNRSA-N. The full InChI is InChI=1S/C25H34O3/c1-8-28-22-16-21-20(24(4,5)12-13-25(21,6)7)15-19(22)18(3)11-9-10-17(2)14-23(26)27/h9-11,14-16H,8,12-13H2,1-7H3,(H,26,27)/b10-9+,17-14+,18-11-.
What are the key properties of (2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 382.54 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 10619935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).