2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol

C39H58N2O6 — CID 131729244

IUPAC2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol
SMILESC=C(C)C(=O)OCCO.C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C21H30O.C12H18N2O2.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-5(2)6(8)9-4-3-7/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2;10H,4-7H2,1-3H3;7H,1,3-4H2,2H3/b5-4-,8-7-;;
InChIKeyYNFNBWKHLLIXSB-CZKXHGEOSA-N
MW650.90 g/mol
LogP8.69
Rot. Bonds18

About 2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol

2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol (PubChem CID 131729244) has the molecular formula C39H58N2O6 and a molecular weight of 650.90 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol
PubChem CID131729244
Molecular FormulaC39H58N2O6
Molecular Weight650.90 g/mol
Exact Mass650.43
IUPAC Name2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol
SMILESC=C(C)C(=O)OCCO.C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C21H30O.C12H18N2O2.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-5(2)6(8)9-4-3-7/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2;10H,4-7H2,1-3H3;7H,1,3-4H2,2H3/b5-4-,8-7-;;
InChIKeyYNFNBWKHLLIXSB-CZKXHGEOSA-N
XLogP8.69
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol?
The IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol (CID 131729244) is 2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol.
What is the SMILES notation for 2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol?
The canonical SMILES for 2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol is C=C(C)C(=O)OCCO.C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.
What is the InChIKey of 2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol?
The InChIKey is YNFNBWKHLLIXSB-CZKXHGEOSA-N. The full InChI is InChI=1S/C21H30O.C12H18N2O2.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-5(2)6(8)9-4-3-7/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2;10H,4-7H2,1-3H3;7H,1,3-4H2,2H3/b5-4-,8-7-;;.
What are the key properties of 2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol?
2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol has a molecular weight of 650.90 g/mol, XLogP of 8.69, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol is sourced from PubChem (CID 131729244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).