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

C29H48O4 — CID 73174178

IUPACmethyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate
SMILESC=C(CC=C(C)CCC=C(C)C)CCC(C)(C)C=CCCC(C)=CCOC(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
InChIKeyVATSHTCOYRKIQM-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.26
Rot. Bonds17

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

methyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate (PubChem CID 73174178) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate
PubChem CID73174178
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Namemethyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate
SMILESC=C(CC=C(C)CCC=C(C)C)CCC(C)(C)C=CCCC(C)=CCOC(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
InChIKeyVATSHTCOYRKIQM-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate?
The IUPAC name of methyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate (CID 73174178) is methyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate is C=C(CC=C(C)CCC=C(C)C)CCC(C)(C)C=CCCC(C)=CCOC(CO)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate?
The InChIKey is VATSHTCOYRKIQM-UHFFFAOYSA-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.
What are the key properties of methyl 3-hydroxy-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate?
methyl 3-hydroxy-2-(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-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate is sourced from PubChem (CID 73174178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).