butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C37H60O5 — CID 87081558

IUPACbutane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(C(C)(C(=O)OCCO)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCCC
InChIInChI=1S/C33H50O5.C4H10/c1-29(2,3)22-16-20(17-23(26(22)35)30(4,5)6)33(13,28(37)38-15-14-34)21-18-24(31(7,8)9)27(36)25(19-21)32(10,11)12;1-3-4-2/h16-19,34-36H,14-15H2,1-13H3;3-4H2,1-2H3
InChIKeyLWUIMOVIBLVWQE-UHFFFAOYSA-N
MW584.88 g/mol
LogP8.94
Rot. Bonds6

About butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 87081558) has the molecular formula C37H60O5 and a molecular weight of 584.88 g/mol. Its IUPAC name is butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebutane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID87081558
Molecular FormulaC37H60O5
Molecular Weight584.88 g/mol
Exact Mass584.44
IUPAC Namebutane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(C(C)(C(=O)OCCO)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCCC
InChIInChI=1S/C33H50O5.C4H10/c1-29(2,3)22-16-20(17-23(26(22)35)30(4,5)6)33(13,28(37)38-15-14-34)21-18-24(31(7,8)9)27(36)25(19-21)32(10,11)12;1-3-4-2/h16-19,34-36H,14-15H2,1-13H3;3-4H2,1-2H3
InChIKeyLWUIMOVIBLVWQE-UHFFFAOYSA-N
XLogP8.94
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.88
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 87393246
2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87557993
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2,2-bis(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 156896288
2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate
CID 87081559
4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 88821309
propyl 2,2-bis(4-hydroxyphenyl)propanoate
CID 139611231
2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol
CID 175116291
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816
2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
CID 57172607
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 154273121
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720

Frequently Asked Questions

What is the IUPAC name of butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 87081558) is butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(C(C)(C(=O)OCCO)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCCC.
What is the InChIKey of butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is LWUIMOVIBLVWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O5.C4H10/c1-29(2,3)22-16-20(17-23(26(22)35)30(4,5)6)33(13,28(37)38-15-14-34)21-18-24(31(7,8)9)27(36)25(19-21)32(10,11)12;1-3-4-2/h16-19,34-36H,14-15H2,1-13H3;3-4H2,1-2H3.
What are the key properties of butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 584.88 g/mol, XLogP of 8.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 87081558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).