methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate

C29H48O4 — CID 58292441

IUPACmethyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate
SMILESC=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\COC(CO)C(=O)OC
InChIInChI=1S/C29H48O4/c1-23(2)12-11-14-24(3)15-16-26(5)17-20-29(6,7)19-10-9-13-25(4)18-21-33-27(22-30)28(31)32-8/h10,12,15,18-19,27,30H,5,9,11,13-14,16-17,20-22H2,1-4,6-8H3/b19-10+,24-15+,25-18-
InChIKeyVATSHTCOYRKIQM-VVCMGHNBSA-N
MW460.70 g/mol
LogP7.26
Rot. Bonds17

About methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate

methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate (PubChem CID 58292441) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate
PubChem CID58292441
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Namemethyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate
SMILESC=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\COC(CO)C(=O)OC
InChIInChI=1S/C29H48O4/c1-23(2)12-11-14-24(3)15-16-26(5)17-20-29(6,7)19-10-9-13-25(4)18-21-33-27(22-30)28(31)32-8/h10,12,15,18-19,27,30H,5,9,11,13-14,16-17,20-22H2,1-4,6-8H3/b19-10+,24-15+,25-18-
InChIKeyVATSHTCOYRKIQM-VVCMGHNBSA-N
XLogP7.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate (CID 58292441) is methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate is C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\COC(CO)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate?
The InChIKey is VATSHTCOYRKIQM-VVCMGHNBSA-N. The full InChI is InChI=1S/C29H48O4/c1-23(2)12-11-14-24(3)15-16-26(5)17-20-29(6,7)19-10-9-13-25(4)18-21-33-27(22-30)28(31)32-8/h10,12,15,18-19,27,30H,5,9,11,13-14,16-17,20-22H2,1-4,6-8H3/b19-10+,24-15+,25-18-.
What are the key properties of methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate?
methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate has a molecular weight of 460.70 g/mol, XLogP of 7.26, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate is sourced from PubChem (CID 58292441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).