tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane

C73H108O12 — CID 158855452

IUPACtetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane
SMILESC.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1
InChIInChI=1S/4C18H26O3.CH4/c4*1-4-7-9-13-11-15(16(6-3)18(20)21)12-14(17(13)19)10-8-5-2;/h4*6,11-12,16,19H,3-5,7-10H2,1-2H3,(H,20,21);1H4
InChIKeyIZZJSSPLHFBFQR-UHFFFAOYSA-N
MW1177.65 g/mol
LogP18.36
Rot. Bonds36

About tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane

tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane (PubChem CID 158855452) has the molecular formula C73H108O12 and a molecular weight of 1177.65 g/mol. Its IUPAC name is tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane.

Molecular Properties

Compound Nametetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane
PubChem CID158855452
Molecular FormulaC73H108O12
Molecular Weight1177.65 g/mol
Exact Mass1176.78
IUPAC Nametetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane
SMILESC.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1
InChIInChI=1S/4C18H26O3.CH4/c4*1-4-7-9-13-11-15(16(6-3)18(20)21)12-14(17(13)19)10-8-5-2;/h4*6,11-12,16,19H,3-5,7-10H2,1-2H3,(H,20,21);1H4
InChIKeyIZZJSSPLHFBFQR-UHFFFAOYSA-N
XLogP18.36
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.65
LogP ≤ 518.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid
CID 69306762
4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid
CID 23049838
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2,6-dihexyl-4-prop-2-enylphenol
CID 19799403
2-(3-hydroxy-4-methylphenyl)but-3-enoic acid
CID 163576235
3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
CID 118862062
3-(3,5-diethyl-4-hydroxyphenyl)tricosanoic acid
CID 118862198
4-butyl-2,6-didodecylphenol
CID 66619638
2-butyl-4-ethyl-6-propylphenol
CID 66988794
2,6-dibutyl-4-nitrophenol
CID 54366619
4-[2-amino-3-(3,5-dibutyl-4-hydroxyphenyl)propyl]-2,6-dibutylphenol
CID 67566752

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane?
The IUPAC name of tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane (CID 158855452) is tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane.
What is the SMILES notation for tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane?
The canonical SMILES for tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane is C.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1.C=CC(C(=O)O)c1cc(CCCC)c(O)c(CCCC)c1.
What is the InChIKey of tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane?
The InChIKey is IZZJSSPLHFBFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H26O3.CH4/c4*1-4-7-9-13-11-15(16(6-3)18(20)21)12-14(17(13)19)10-8-5-2;/h4*6,11-12,16,19H,3-5,7-10H2,1-2H3,(H,20,21);1H4.
What are the key properties of tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane?
tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane has a molecular weight of 1177.65 g/mol, XLogP of 18.36, 36 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane is sourced from PubChem (CID 158855452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).