tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate

C27H38O8 — CID 15375051

IUPACtert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate
SMILESCOC(OC)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(OC)OC)cc2)cc1
InChIInChI=1S/C27H38O8/c1-26(2,3)35-23(28)17-18-27(4,19-9-13-21(14-10-19)33-24(29-5)30-6)20-11-15-22(16-12-20)34-25(31-7)32-8/h9-16,24-25H,17-18H2,1-8H3
InChIKeyREJFFOVPCKZHCD-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.02
Rot. Bonds13

About tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate

tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate (PubChem CID 15375051) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate
PubChem CID15375051
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Nametert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate
SMILESCOC(OC)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(OC)OC)cc2)cc1
InChIInChI=1S/C27H38O8/c1-26(2,3)35-23(28)17-18-27(4,19-9-13-21(14-10-19)33-24(29-5)30-6)20-11-15-22(16-12-20)34-25(31-7)32-8/h9-16,24-25H,17-18H2,1-8H3
InChIKeyREJFFOVPCKZHCD-UHFFFAOYSA-N
XLogP5.02
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methoxypropan-2-yloxy)phenyl]pentanoate
CID 54207911
tert-butyl 4,4-bis[4-(1-propoxyethoxy)phenyl]pentanoate
CID 15375047
tert-butyl 4,4-bis[4-(1-butoxyethoxy)phenyl]pentanoate
CID 15375049
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate
CID 18680587
4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid
CID 70654079
tert-butyl (4S)-4-(4-bromophenoxy)pentanoate
CID 153054942
tert-butyl 4-[methyl-[(2S)-2-(4-methylphenoxy)propanoyl]amino]butanoate
CID 95289075
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-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate
CID 23069535
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate?
The IUPAC name of tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate (CID 15375051) is tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate.
What is the SMILES notation for tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate?
The canonical SMILES for tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate is COC(OC)Oc1ccc(C(C)(CCC(=O)OC(C)(C)C)c2ccc(OC(OC)OC)cc2)cc1.
What is the InChIKey of tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate?
The InChIKey is REJFFOVPCKZHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O8/c1-26(2,3)35-23(28)17-18-27(4,19-9-13-21(14-10-19)33-24(29-5)30-6)20-11-15-22(16-12-20)34-25(31-7)32-8/h9-16,24-25H,17-18H2,1-8H3.
What are the key properties of tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate?
tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate has a molecular weight of 490.59 g/mol, XLogP of 5.02, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate is sourced from PubChem (CID 15375051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).