methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate

C38H54O5 — CID 54165913

IUPACmethyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate
SMILESCOC(=O)C(C(=O)CC1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1)C(C)C=CCC(C)CCCC(C)C
InChIInChI=1S/C38H54O5/c1-25(2)15-13-16-26(3)17-14-18-27(4)34(37(40)41-9)33(39)23-38(8)22-21-32-30(7)35(28(5)29(6)36(32)43-38)42-24-31-19-11-10-12-20-31/h10-12,14,18-20,25-27,34H,13,15-17,21-24H2,1-9H3
InChIKeyORPMVBOCMBNBAX-UHFFFAOYSA-N
MW590.85 g/mol
LogP9.07
Rot. Bonds15

About methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate

methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate (PubChem CID 54165913) has the molecular formula C38H54O5 and a molecular weight of 590.85 g/mol. Its IUPAC name is methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate.

Molecular Properties

Compound Namemethyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate
PubChem CID54165913
Molecular FormulaC38H54O5
Molecular Weight590.85 g/mol
Exact Mass590.40
IUPAC Namemethyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate
SMILESCOC(=O)C(C(=O)CC1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1)C(C)C=CCC(C)CCCC(C)C
InChIInChI=1S/C38H54O5/c1-25(2)15-13-16-26(3)17-14-18-27(4)34(37(40)41-9)33(39)23-38(8)22-21-32-30(7)35(28(5)29(6)36(32)43-38)42-24-31-19-11-10-12-20-31/h10-12,14,18-20,25-27,34H,13,15-17,21-24H2,1-9H3
InChIKeyORPMVBOCMBNBAX-UHFFFAOYSA-N
XLogP9.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate 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 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate?
The IUPAC name of methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate (CID 54165913) is methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate.
What is the SMILES notation for methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate?
The canonical SMILES for methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate is COC(=O)C(C(=O)CC1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1)C(C)C=CCC(C)CCCC(C)C.
What is the InChIKey of methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate?
The InChIKey is ORPMVBOCMBNBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O5/c1-25(2)15-13-16-26(3)17-14-18-27(4)34(37(40)41-9)33(39)23-38(8)22-21-32-30(7)35(28(5)29(6)36(32)43-38)42-24-31-19-11-10-12-20-31/h10-12,14,18-20,25-27,34H,13,15-17,21-24H2,1-9H3.
What are the key properties of methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate?
methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate has a molecular weight of 590.85 g/mol, XLogP of 9.07, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate is sourced from PubChem (CID 54165913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).