(2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid

C25H34O3 — CID 152758159

About (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid

(2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid (PubChem CID 152758159) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid
• PubChem CID: 152758159
• Molecular Formula: C25H34O3
• Molecular Weight: 382.54 g/mol
• Exact Mass: 382.25
• IUPAC Name: (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid
• SMILES: COc1cc2c(cc1C1CC1C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H34O3/c1-16(12-23(26)27)8-7-9-17-13-18(17)19-14-20-21(15-22(19)28-6)25(4,5)11-10-24(20,2)3/h7-8,12,14-15,17-18H,9-11,13H2,1-6H3,(H,26,27)/b8-7+,16-12+
• InChIKey: MNBBWWOYJOMINU-PXARDFSYSA-N
• XLogP: 6.12
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid?

The IUPAC name of (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid (CID 152758159) is (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid is COc1cc2c(cc1C1CC1C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC2(C)C.

What is the InChIKey of (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid?

The InChIKey is MNBBWWOYJOMINU-PXARDFSYSA-N. The full InChI is InChI=1S/C25H34O3/c1-16(12-23(26)27)8-7-9-17-13-18(17)19-14-20-21(15-22(19)28-6)25(4,5)11-10-24(20,2)3/h7-8,12,14-15,17-18H,9-11,13H2,1-6H3,(H,26,27)/b8-7+,16-12+.

What are the key properties of (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid?

(2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid has a molecular weight of 382.54 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 152758159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).