[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate

C42H66O5 — CID 102470542

IUPAC[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate
SMILESCC1=C(OC(=O)CCCCCCCCCCCCCC(C)C)/C(=C/[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCc2ccoc2)OC1=O
InChIInChI=1S/C42H66O5/c1-33(2)21-16-14-12-10-8-7-9-11-13-15-17-28-40(43)47-41-37(6)42(44)46-39(41)31-36(5)26-19-24-34(3)22-18-23-35(4)25-20-27-38-29-30-45-32-38/h22,25,29-33,36H,7-21,23-24,26-28H2,1-6H3/b34-22+,35-25+,39-31-/t36-/m0/s1
InChIKeyCBOBDZSTFAFAAU-XCWCEBFCSA-N
MW650.99 g/mol
LogP12.68
Rot. Bonds26

About [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate

[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate (PubChem CID 102470542) has the molecular formula C42H66O5 and a molecular weight of 650.99 g/mol. Its IUPAC name is [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate.

Molecular Properties

Compound Name[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate
PubChem CID102470542
Molecular FormulaC42H66O5
Molecular Weight650.99 g/mol
Exact Mass650.49
IUPAC Name[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate
SMILESCC1=C(OC(=O)CCCCCCCCCCCCCC(C)C)/C(=C/[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCc2ccoc2)OC1=O
InChIInChI=1S/C42H66O5/c1-33(2)21-16-14-12-10-8-7-9-11-13-15-17-28-40(43)47-41-37(6)42(44)46-39(41)31-36(5)26-19-24-34(3)22-18-23-35(4)25-20-27-38-29-30-45-32-38/h22,25,29-33,36H,7-21,23-24,26-28H2,1-6H3/b34-22+,35-25+,39-31-/t36-/m0/s1
InChIKeyCBOBDZSTFAFAAU-XCWCEBFCSA-N
XLogP12.68
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.99
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate
CID 162820807
[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate
CID 102075941
(5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 102074166
(5Z)-5-[(2R,5Z,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 54685522
(5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 162949938
(5Z)-5-[(2R,5Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 54726686
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
[(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate
CID 163169834
[2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate
CID 162800770
3-(4,8-dimethylpentadeca-3,7-dienyl)furan
CID 74218572
(5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one
CID 163031801
5-[(2R,6S)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 163082044

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate?
The IUPAC name of [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate (CID 102470542) is [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate.
What is the SMILES notation for [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate?
The canonical SMILES for [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate is CC1=C(OC(=O)CCCCCCCCCCCCCC(C)C)/C(=C/[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCc2ccoc2)OC1=O.
What is the InChIKey of [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate?
The InChIKey is CBOBDZSTFAFAAU-XCWCEBFCSA-N. The full InChI is InChI=1S/C42H66O5/c1-33(2)21-16-14-12-10-8-7-9-11-13-15-17-28-40(43)47-41-37(6)42(44)46-39(41)31-36(5)26-19-24-34(3)22-18-23-35(4)25-20-27-38-29-30-45-32-38/h22,25,29-33,36H,7-21,23-24,26-28H2,1-6H3/b34-22+,35-25+,39-31-/t36-/m0/s1.
What are the key properties of [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate?
[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate has a molecular weight of 650.99 g/mol, XLogP of 12.68, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate is sourced from PubChem (CID 102470542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).