2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde

C38H48O9 — CID 87913296

IUPAC2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde
SMILESCC(C)(C)OC(C=O)Oc1ccc(CC(c2ccc(OC(C=O)OC(C)(C)C)cc2)c2ccc(OC(C=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C38H48O9/c1-36(2,3)45-33(23-39)42-29-16-10-26(11-17-29)22-32(27-12-18-30(19-13-27)43-34(24-40)46-37(4,5)6)28-14-20-31(21-15-28)44-35(25-41)47-38(7,8)9/h10-21,23-25,32-35H,22H2,1-9H3
InChIKeyVJWRKEXYNFOLPX-UHFFFAOYSA-N
MW648.79 g/mol
LogP7.22
Rot. Bonds16

About 2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde

2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde (PubChem CID 87913296) has the molecular formula C38H48O9 and a molecular weight of 648.79 g/mol. Its IUPAC name is 2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde
PubChem CID87913296
Molecular FormulaC38H48O9
Molecular Weight648.79 g/mol
Exact Mass648.33
IUPAC Name2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde
SMILESCC(C)(C)OC(C=O)Oc1ccc(CC(c2ccc(OC(C=O)OC(C)(C)C)cc2)c2ccc(OC(C=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C38H48O9/c1-36(2,3)45-33(23-39)42-29-16-10-26(11-17-29)22-32(27-12-18-30(19-13-27)43-34(24-40)46-37(4,5)6)28-14-20-31(21-15-28)44-35(25-41)47-38(7,8)9/h10-21,23-25,32-35H,22H2,1-9H3
InChIKeyVJWRKEXYNFOLPX-UHFFFAOYSA-N
XLogP7.22
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde?
The IUPAC name of 2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde (CID 87913296) is 2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde.
What is the SMILES notation for 2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde?
The canonical SMILES for 2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde is CC(C)(C)OC(C=O)Oc1ccc(CC(c2ccc(OC(C=O)OC(C)(C)C)cc2)c2ccc(OC(C=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde?
The InChIKey is VJWRKEXYNFOLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O9/c1-36(2,3)45-33(23-39)42-29-16-10-26(11-17-29)22-32(27-12-18-30(19-13-27)43-34(24-40)46-37(4,5)6)28-14-20-31(21-15-28)44-35(25-41)47-38(7,8)9/h10-21,23-25,32-35H,22H2,1-9H3.
What are the key properties of 2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde?
2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde has a molecular weight of 648.79 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,2-bis[4-[1-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxy]acetaldehyde is sourced from PubChem (CID 87913296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).