3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol

C31H44O3 — CID 69334594

About 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol

3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol (PubChem CID 69334594) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol.

Molecular Properties

• Compound Name: 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
• PubChem CID: 69334594
• Molecular Formula: C31H44O3
• Molecular Weight: 464.69 g/mol
• Exact Mass: 464.33
• IUPAC Name: 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
• SMILES: CCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(OC[C@H]3CCCO3)c(C)c2)cc1C)CC
• InChI: InChI=1S/C31H44O3/c1-7-30(32,8-2)18-17-25-13-14-26(20-23(25)5)31(9-3,10-4)27-15-16-29(24(6)21-27)34-22-28-12-11-19-33-28/h13-18,20-21,28,32H,7-12,19,22H2,1-6H3/t28-/m1/s1
• InChIKey: RSCTVBLIANSZNG-MUUNZHRXSA-N
• XLogP: 7.53
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.69
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?

The IUPAC name of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol (CID 69334594) is 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol.

What is the SMILES notation for 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?

The canonical SMILES for 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol is CCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(OC[C@H]3CCCO3)c(C)c2)cc1C)CC.

What is the InChIKey of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?

The InChIKey is RSCTVBLIANSZNG-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H44O3/c1-7-30(32,8-2)18-17-25-13-14-26(20-23(25)5)31(9-3,10-4)27-15-16-29(24(6)21-27)34-22-28-12-11-19-33-28/h13-18,20-21,28,32H,7-12,19,22H2,1-6H3/t28-/m1/s1.

What are the key properties of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?

3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol has a molecular weight of 464.69 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol is sourced from PubChem (CID 69334594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).