dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate

C24H30O4 — CID 102244041

IUPACdimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)CC/C=C(\C)Cc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H30O4/c1-6-16-24(22(25)27-4,23(26)28-5)17-15-19(2)11-10-12-20(3)18-21-13-8-7-9-14-21/h1,7-9,12-15H,10-11,16-18H2,2-5H3/b19-15+,20-12+
InChIKeyMZZZHEDRJYPGJE-UYCURAHMSA-N
MW382.50 g/mol
LogP4.65
Rot. Bonds10

About dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate (PubChem CID 102244041) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
PubChem CID102244041
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namedimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)CC/C=C(\C)Cc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H30O4/c1-6-16-24(22(25)27-4,23(26)28-5)17-15-19(2)11-10-12-20(3)18-21-13-8-7-9-14-21/h1,7-9,12-15H,10-11,16-18H2,2-5H3/b19-15+,20-12+
InChIKeyMZZZHEDRJYPGJE-UYCURAHMSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate 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

dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
(2E,6E,10E)-3,7,11-trimethyl-12-phenyldodeca-2,6,10-trien-1-ol
CID 53310712
(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dien-1-ol
CID 15380841
dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate
CID 177438661
6,10-dimethyl-11-phenylundeca-5,9-dien-2-ol
CID 123873532
methyl-[(E)-4-methyl-5-phenylpent-3-enyl]oxidanium
CID 163985565
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate
CID 11739851
(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid
CID 100942599
diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 53381295
ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
CID 11078143
1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
CID 69178504

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate (CID 102244041) is dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C(\C)CC/C=C(\C)Cc1ccccc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate?
The InChIKey is MZZZHEDRJYPGJE-UYCURAHMSA-N. The full InChI is InChI=1S/C24H30O4/c1-6-16-24(22(25)27-4,23(26)28-5)17-15-19(2)11-10-12-20(3)18-21-13-8-7-9-14-21/h1,7-9,12-15H,10-11,16-18H2,2-5H3/b19-15+,20-12+.
What are the key properties of dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate has a molecular weight of 382.50 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 102244041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).