but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

C19H30O2 — CID 21435472

IUPACbut-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C19H30O2/c1-6-7-14-21-19(20)15-18(5)13-9-12-17(4)11-8-10-16(2)3/h9,13,15-17H,8,10-12,14H2,1-5H3/b13-9+,18-15+
InChIKeyZSCQKDZKXCGXKL-IGAISJFMSA-N
MW290.45 g/mol
LogP4.91
Rot. Bonds9

About but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 21435472) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namebut-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID21435472
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namebut-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C19H30O2/c1-6-7-14-21-19(20)15-18(5)13-9-12-17(4)11-8-10-16(2)3/h9,13,15-17H,8,10-12,14H2,1-5H3/b13-9+,18-15+
InChIKeyZSCQKDZKXCGXKL-IGAISJFMSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate 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 but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (CID 21435472) is but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is CC#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C.
What is the InChIKey of but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is ZSCQKDZKXCGXKL-IGAISJFMSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-7-14-21-19(20)15-18(5)13-9-12-17(4)11-8-10-16(2)3/h9,13,15-17H,8,10-12,14H2,1-5H3/b13-9+,18-15+.
What are the key properties of but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 290.45 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 21435472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).