(2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid

C26H34O2 — CID 10429766

IUPAC(2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid
SMILESCC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIInChI=1S/C26H34O2/c1-18(15-22(27)28)9-12-25-10-6-11-26(25,17-25)19-7-8-20-21(16-19)24(4,5)14-13-23(20,2)3/h7-9,12,15-16H,6,10-11,13-14,17H2,1-5H3,(H,27,28)/b12-9+,18-15+/t25-,26-/m0/s1
InChIKeyWYLRCUSVWGFVQB-FCYKCFNLSA-N
MW378.56 g/mol
LogP6.43
Rot. Bonds4

About (2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid

(2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid (PubChem CID 10429766) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid
PubChem CID10429766
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name(2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid
SMILESCC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIInChI=1S/C26H34O2/c1-18(15-22(27)28)9-12-25-10-6-11-26(25,17-25)19-7-8-20-21(16-19)24(4,5)14-13-23(20,2)3/h7-9,12,15-16H,6,10-11,13-14,17H2,1-5H3,(H,27,28)/b12-9+,18-15+/t25-,26-/m0/s1
InChIKeyWYLRCUSVWGFVQB-FCYKCFNLSA-N
XLogP6.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid (CID 10429766) is (2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid is CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O.
What is the InChIKey of (2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid?
The InChIKey is WYLRCUSVWGFVQB-FCYKCFNLSA-N. The full InChI is InChI=1S/C26H34O2/c1-18(15-22(27)28)9-12-25-10-6-11-26(25,17-25)19-7-8-20-21(16-19)24(4,5)14-13-23(20,2)3/h7-9,12,15-16H,6,10-11,13-14,17H2,1-5H3,(H,27,28)/b12-9+,18-15+/t25-,26-/m0/s1.
What are the key properties of (2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid?
(2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid has a molecular weight of 378.56 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-[(1R,5R)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1-bicyclo[3.1.0]hexanyl]penta-2,4-dienoic acid is sourced from PubChem (CID 10429766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).