tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate

C29H42O6 — CID 54207911

IUPACtert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate
SMILESCOC(C)(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)(C)OC)cc2)cc1
InChIInChI=1S/C29H42O6/c1-26(2,3)35-25(30)19-20-29(8,21-11-15-23(16-12-21)33-27(4,5)31-9)22-13-17-24(18-14-22)34-28(6,7)32-10/h11-18H,19-20H2,1-10H3
InChIKeyPTVMDCCXQGQKMF-UHFFFAOYSA-N
MW486.65 g/mol
LogP6.64
Rot. Bonds11

About tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate

tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate (PubChem CID 54207911) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate
PubChem CID54207911
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Nametert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate
SMILESCOC(C)(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)(C)OC)cc2)cc1
InChIInChI=1S/C29H42O6/c1-26(2,3)35-25(30)19-20-29(8,21-11-15-23(16-12-21)33-27(4,5)31-9)22-13-17-24(18-14-22)34-28(6,7)32-10/h11-18H,19-20H2,1-10H3
InChIKeyPTVMDCCXQGQKMF-UHFFFAOYSA-N
XLogP6.64
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate
CID 15375051
tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate
CID 18680587
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate
CID 15375047
tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate
CID 15375049
4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid
CID 70654079
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate
CID 67338177
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate
CID 23069535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate?
The IUPAC name of tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate (CID 54207911) is tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate.
What is the SMILES notation for tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate?
The canonical SMILES for tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate is COC(C)(C)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(C)(C)OC)cc2)cc1.
What is the InChIKey of tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate?
The InChIKey is PTVMDCCXQGQKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6/c1-26(2,3)35-25(30)19-20-29(8,21-11-15-23(16-12-21)33-27(4,5)31-9)22-13-17-24(18-14-22)34-28(6,7)32-10/h11-18H,19-20H2,1-10H3.
What are the key properties of tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate?
tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate has a molecular weight of 486.65 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate is sourced from PubChem (CID 54207911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).