(E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol

C34H50O4 — CID 143107374

About (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol

(E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol (PubChem CID 143107374) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol.

Molecular Properties

• Compound Name: (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol
• PubChem CID: 143107374
• Molecular Formula: C34H50O4
• Molecular Weight: 522.77 g/mol
• Exact Mass: 522.37
• IUPAC Name: (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol
• SMILES: CCC(CC)(C1=CC(C)=CC(/C=C/C(O)C(C)(C)C)C=C1)c1ccc(OCC2COC(C)(C)OC2)c(C)c1
• InChI: InChI=1S/C34H50O4/c1-10-34(11-2,28-14-12-26(18-24(3)19-28)13-17-31(35)32(5,6)7)29-15-16-30(25(4)20-29)36-21-27-22-37-33(8,9)38-23-27/h12-20,26-27,31,35H,10-11,21-23H2,1-9H3/b17-13+
• InChIKey: RPEJVUYUSOJTTP-GHRIWEEISA-N
• XLogP: 7.85
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.77
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol?

The IUPAC name of (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol (CID 143107374) is (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol.

What is the SMILES notation for (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol?

The canonical SMILES for (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol is CCC(CC)(C1=CC(C)=CC(/C=C/C(O)C(C)(C)C)C=C1)c1ccc(OCC2COC(C)(C)OC2)c(C)c1.

What is the InChIKey of (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol?

The InChIKey is RPEJVUYUSOJTTP-GHRIWEEISA-N. The full InChI is InChI=1S/C34H50O4/c1-10-34(11-2,28-14-12-26(18-24(3)19-28)13-17-31(35)32(5,6)7)29-15-16-30(25(4)20-29)36-21-27-22-37-33(8,9)38-23-27/h12-20,26-27,31,35H,10-11,21-23H2,1-9H3/b17-13+.

What are the key properties of (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol?

(E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol has a molecular weight of 522.77 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3-methylphenyl]pentan-3-yl]-3-methylcyclohepta-2,4,6-trien-1-yl]-4,4-dimethylpent-1-en-3-ol is sourced from PubChem (CID 143107374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).