dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate

C18H26O4 — CID 101219652

IUPACdimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=C=CCCCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H26O4/c1-5-7-8-9-10-11-12-13-15-18(14-6-2,16(19)21-3)17(20)22-4/h2,11,13H,5,7-10,14-15H2,1,3-4H3
InChIKeyYNRYPLRLZHZYRH-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.41
Rot. Bonds10

About dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate

dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate (PubChem CID 101219652) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate
PubChem CID101219652
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namedimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=C=CCCCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H26O4/c1-5-7-8-9-10-11-12-13-15-18(14-6-2,16(19)21-3)17(20)22-4/h2,11,13H,5,7-10,14-15H2,1,3-4H3
InChIKeyYNRYPLRLZHZYRH-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-deca-2,3-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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate (CID 101219652) is dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate is C#CCC(CC=C=CCCCCCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate?
The InChIKey is YNRYPLRLZHZYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-7-8-9-10-11-12-13-15-18(14-6-2,16(19)21-3)17(20)22-4/h2,11,13H,5,7-10,14-15H2,1,3-4H3.
What are the key properties of dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate?
dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 101219652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).