dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate

C24H38O5 — CID 122233939

IUPACdimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate
SMILESC=CCC(O)/C(C)=C/CC/C(C)=C/CC(CCC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H38O5/c1-8-11-21(25)20(5)14-9-13-19(4)15-17-24(22(26)28-6,23(27)29-7)16-10-12-18(2)3/h8,12,14-15,21,25H,1,9-11,13,16-17H2,2-7H3/b19-15+,20-14+
InChIKeyOQPILMWVFZXLIP-YTOAGJIJSA-N
MW406.56 g/mol
LogP5.07
Rot. Bonds13

About dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate

dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate (PubChem CID 122233939) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate
PubChem CID122233939
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Namedimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate
SMILESC=CCC(O)/C(C)=C/CC/C(C)=C/CC(CCC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H38O5/c1-8-11-21(25)20(5)14-9-13-19(4)15-17-24(22(26)28-6,23(27)29-7)16-10-12-18(2)3/h8,12,14-15,21,25H,1,9-11,13,16-17H2,2-7H3/b19-15+,20-14+
InChIKeyOQPILMWVFZXLIP-YTOAGJIJSA-N
XLogP5.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
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 dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate with MolForge

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Related Compounds

dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate
CID 122233931
dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
CID 11149483
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-ol
CID 10890690
(5E)-7-hydroxy-6,10-dimethylundeca-5,9-dien-2-one
CID 91999240
methyl 2-ethenyl-2-ethyl-7-methyloct-6-enoate
CID 89487800
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
(2E)-1-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-3,7-dimethylocta-2,6-dien-1-ol
CID 87863906
dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 102244041
dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate
CID 53306667
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate?
The IUPAC name of dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate (CID 122233939) is dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate?
The canonical SMILES for dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate is C=CCC(O)/C(C)=C/CC/C(C)=C/CC(CCC=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate?
The InChIKey is OQPILMWVFZXLIP-YTOAGJIJSA-N. The full InChI is InChI=1S/C24H38O5/c1-8-11-21(25)20(5)14-9-13-19(4)15-17-24(22(26)28-6,23(27)29-7)16-10-12-18(2)3/h8,12,14-15,21,25H,1,9-11,13,16-17H2,2-7H3/b19-15+,20-14+.
What are the key properties of dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate?
dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate has a molecular weight of 406.56 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate is sourced from PubChem (CID 122233939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).