prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate

C17H24O2 — CID 88841097

IUPACprop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate
SMILESC#CCOC(=O)/C=C/C=C/CC(C)CCC=C(C)C
InChIInChI=1S/C17H24O2/c1-5-14-19-17(18)13-8-6-7-11-16(4)12-9-10-15(2)3/h1,6-8,10,13,16H,9,11-12,14H2,2-4H3/b7-6+,13-8+
InChIKeyNAZDDIIKBNDEQZ-GTTXMNNRSA-N
MW260.38 g/mol
LogP4.05
Rot. Bonds8

About prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate

prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate (PubChem CID 88841097) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate.

Molecular Properties

Compound Nameprop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate
PubChem CID88841097
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nameprop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate
SMILESC#CCOC(=O)/C=C/C=C/CC(C)CCC=C(C)C
InChIInChI=1S/C17H24O2/c1-5-14-19-17(18)13-8-6-7-11-16(4)12-9-10-15(2)3/h1,6-8,10,13,16H,9,11-12,14H2,2-4H3/b7-6+,13-8+
InChIKeyNAZDDIIKBNDEQZ-GTTXMNNRSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate?
The IUPAC name of prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate (CID 88841097) is prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate.
What is the SMILES notation for prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate?
The canonical SMILES for prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate is C#CCOC(=O)/C=C/C=C/CC(C)CCC=C(C)C.
What is the InChIKey of prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate?
The InChIKey is NAZDDIIKBNDEQZ-GTTXMNNRSA-N. The full InChI is InChI=1S/C17H24O2/c1-5-14-19-17(18)13-8-6-7-11-16(4)12-9-10-15(2)3/h1,6-8,10,13,16H,9,11-12,14H2,2-4H3/b7-6+,13-8+.
What are the key properties of prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate?
prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate has a molecular weight of 260.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate is sourced from PubChem (CID 88841097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).