11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid

C86H136N2O7 — CID 161405282

IUPAC11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid
SMILESC=CCN(CC=C)CCCCCCCCCCCO.C=CCN(CC=C)CCCCCCCCCCCOC(=O)CCc1ccc(-c2ccc(OCCCCCCCCCCC)cc2)cc1.CCCCCCCCCCCOc1ccc(-c2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C43H67NO3.C26H36O3.C17H33NO/c1-4-7-8-9-10-13-16-19-22-37-46-42-31-29-41(30-32-42)40-27-24-39(25-28-40)26-33-43(45)47-38-23-20-17-14-11-12-15-18-21-36-44(34-5-2)35-6-3;1-2-3-4-5-6-7-8-9-10-21-29-25-18-16-24(17-19-25)23-14-11-22(12-15-23)13-20-26(27)28;1-3-14-18(15-4-2)16-12-10-8-6-5-7-9-11-13-17-19/h5-6,24-25,27-32H,2-4,7-23,26,33-38H2,1H3;11-12,14-19H,2-10,13,20-21H2,1H3,(H,27,28);3-4,19H,1-2,5-17H2
InChIKeyVUTITLJUSKKRFE-UHFFFAOYSA-N
MW1310.04 g/mol
LogP23.37
Rot. Bonds61

About 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid

11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid (PubChem CID 161405282) has the molecular formula C86H136N2O7 and a molecular weight of 1310.04 g/mol. Its IUPAC name is 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid
PubChem CID161405282
Molecular FormulaC86H136N2O7
Molecular Weight1310.04 g/mol
Exact Mass1309.03
IUPAC Name11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid
SMILESC=CCN(CC=C)CCCCCCCCCCCO.C=CCN(CC=C)CCCCCCCCCCCOC(=O)CCc1ccc(-c2ccc(OCCCCCCCCCCC)cc2)cc1.CCCCCCCCCCCOc1ccc(-c2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C43H67NO3.C26H36O3.C17H33NO/c1-4-7-8-9-10-13-16-19-22-37-46-42-31-29-41(30-32-42)40-27-24-39(25-28-40)26-33-43(45)47-38-23-20-17-14-11-12-15-18-21-36-44(34-5-2)35-6-3;1-2-3-4-5-6-7-8-9-10-21-29-25-18-16-24(17-19-25)23-14-11-22(12-15-23)13-20-26(27)28;1-3-14-18(15-4-2)16-12-10-8-6-5-7-9-11-13-17-19/h5-6,24-25,27-32H,2-4,7-23,26,33-38H2,1H3;11-12,14-19H,2-10,13,20-21H2,1H3,(H,27,28);3-4,19H,1-2,5-17H2
InChIKeyVUTITLJUSKKRFE-UHFFFAOYSA-N
XLogP23.37
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds61
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.04
LogP ≤ 523.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid with MolForge

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Related Compounds

ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate
CID 23553361
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate
CID 22949959
(E)-3-[4-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102953
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453

Frequently Asked Questions

What is the IUPAC name of 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid?
The IUPAC name of 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid (CID 161405282) is 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid is C=CCN(CC=C)CCCCCCCCCCCO.C=CCN(CC=C)CCCCCCCCCCCOC(=O)CCc1ccc(-c2ccc(OCCCCCCCCCCC)cc2)cc1.CCCCCCCCCCCOc1ccc(-c2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid?
The InChIKey is VUTITLJUSKKRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67NO3.C26H36O3.C17H33NO/c1-4-7-8-9-10-13-16-19-22-37-46-42-31-29-41(30-32-42)40-27-24-39(25-28-40)26-33-43(45)47-38-23-20-17-14-11-12-15-18-21-36-44(34-5-2)35-6-3;1-2-3-4-5-6-7-8-9-10-21-29-25-18-16-24(17-19-25)23-14-11-22(12-15-23)13-20-26(27)28;1-3-14-18(15-4-2)16-12-10-8-6-5-7-9-11-13-17-19/h5-6,24-25,27-32H,2-4,7-23,26,33-38H2,1H3;11-12,14-19H,2-10,13,20-21H2,1H3,(H,27,28);3-4,19H,1-2,5-17H2.
What are the key properties of 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid?
11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid has a molecular weight of 1310.04 g/mol, XLogP of 23.37, 61 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[bis(prop-2-enyl)amino]undecan-1-ol;11-[bis(prop-2-enyl)amino]undecyl 3-[4-(4-undecoxyphenyl)phenyl]propanoate;3-[4-(4-undecoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 161405282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).