3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol

C42H71NO2 — CID 91138313

IUPAC3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol
SMILESC=CCn1c(O)c(C(C)(CC)CCC)c(C(CC)(CCC)C(CC)(CCCC)C(CC(C)(CC)CCC)c2ccccc2)c1O
InChIInChI=1S/C42H71NO2/c1-12-21-30-41(19-8,34(33-25-23-22-24-26-33)32-39(10,17-6)27-13-2)42(20-9,29-15-4)36-35(40(11,18-7)28-14-3)37(44)43(31-16-5)38(36)45/h16,22-26,34,44-45H,5,12-15,17-21,27-32H2,1-4,6-11H3
InChIKeyDYDMOSIPWPLIEM-UHFFFAOYSA-N
MW622.04 g/mol
LogP12.98
Rot. Bonds22

About 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol

3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol (PubChem CID 91138313) has the molecular formula C42H71NO2 and a molecular weight of 622.04 g/mol. Its IUPAC name is 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol
PubChem CID91138313
Molecular FormulaC42H71NO2
Molecular Weight622.04 g/mol
Exact Mass621.55
IUPAC Name3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol
SMILESC=CCn1c(O)c(C(C)(CC)CCC)c(C(CC)(CCC)C(CC)(CCCC)C(CC(C)(CC)CCC)c2ccccc2)c1O
InChIInChI=1S/C42H71NO2/c1-12-21-30-41(19-8,34(33-25-23-22-24-26-33)32-39(10,17-6)27-13-2)42(20-9,29-15-4)36-35(40(11,18-7)28-14-3)37(44)43(31-16-5)38(36)45/h16,22-26,34,44-45H,5,12-15,17-21,27-32H2,1-4,6-11H3
InChIKeyDYDMOSIPWPLIEM-UHFFFAOYSA-N
XLogP12.98
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.04
LogP ≤ 512.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol 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

1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
1-(2-Tert-butylphenyl)pyrrole-2,5-diol
CID 90922955
1-Hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol
CID 90945782
1-[[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl]pyrrole-2,5-diol
CID 53966538
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
3-Benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90940123
(4R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol
CID 91066655
(4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol
CID 91159098
1-Methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol
CID 123261653
1-Methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol
CID 123479750
2-[[2-[[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123522490
1-Benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol
CID 168869295

Frequently Asked Questions

What is the IUPAC name of 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol?
The IUPAC name of 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol (CID 91138313) is 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol.
What is the SMILES notation for 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol?
The canonical SMILES for 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol is C=CCn1c(O)c(C(C)(CC)CCC)c(C(CC)(CCC)C(CC)(CCCC)C(CC(C)(CC)CCC)c2ccccc2)c1O.
What is the InChIKey of 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol?
The InChIKey is DYDMOSIPWPLIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H71NO2/c1-12-21-30-41(19-8,34(33-25-23-22-24-26-33)32-39(10,17-6)27-13-2)42(20-9,29-15-4)36-35(40(11,18-7)28-14-3)37(44)43(31-16-5)38(36)45/h16,22-26,34,44-45H,5,12-15,17-21,27-32H2,1-4,6-11H3.
What are the key properties of 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol?
3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol has a molecular weight of 622.04 g/mol, XLogP of 12.98, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butyl-4,5,8-triethyl-8-methyl-6-phenylundecan-4-yl)-4-(3-methylhexan-3-yl)-1-prop-2-enylpyrrole-2,5-diol is sourced from PubChem (CID 91138313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).