1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene

C39H54O2 — CID 123856843

IUPAC1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene
SMILESC=CC(CC(C)(C)C(CC)(CCC)CCCC)C(Cc1ccc(OC)cc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C39H54O2/c1-9-13-28-38(12-4,27-10-2)37(5,6)30-32(11-3)39(33-17-15-14-16-18-33,34-21-25-36(41-8)26-22-34)29-31-19-23-35(40-7)24-20-31/h11,14-26,32H,3,9-10,12-13,27-30H2,1-2,4-8H3
InChIKeyUDOLVHXTOJCQSL-UHFFFAOYSA-N
MW554.86 g/mol
LogP10.84
Rot. Bonds17

About 1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene

1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene (PubChem CID 123856843) has the molecular formula C39H54O2 and a molecular weight of 554.86 g/mol. Its IUPAC name is 1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene
PubChem CID123856843
Molecular FormulaC39H54O2
Molecular Weight554.86 g/mol
Exact Mass554.41
IUPAC Name1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene
SMILESC=CC(CC(C)(C)C(CC)(CCC)CCCC)C(Cc1ccc(OC)cc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C39H54O2/c1-9-13-28-38(12-4,27-10-2)37(5,6)30-32(11-3)39(33-17-15-14-16-18-33,34-21-25-36(41-8)26-22-34)29-31-19-23-35(40-7)24-20-31/h11,14-26,32H,3,9-10,12-13,27-30H2,1-2,4-8H3
InChIKeyUDOLVHXTOJCQSL-UHFFFAOYSA-N
XLogP10.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene (CID 123856843) is 1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene is C=CC(CC(C)(C)C(CC)(CCC)CCCC)C(Cc1ccc(OC)cc1)(c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene?
The InChIKey is UDOLVHXTOJCQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O2/c1-9-13-28-38(12-4,27-10-2)37(5,6)30-32(11-3)39(33-17-15-14-16-18-33,34-21-25-36(41-8)26-22-34)29-31-19-23-35(40-7)24-20-31/h11,14-26,32H,3,9-10,12-13,27-30H2,1-2,4-8H3.
What are the key properties of 1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene?
1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene has a molecular weight of 554.86 g/mol, XLogP of 10.84, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethenyl-6-ethyl-1-(4-methoxyphenyl)-5,5-dimethyl-2-phenyl-6-propyldecan-2-yl]-4-methoxybenzene is sourced from PubChem (CID 123856843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).