tridec-4-en-7,9,11-triynyl 3-methylbutanoate

C18H22O2 — CID 162877318

IUPACtridec-4-en-7,9,11-triynyl 3-methylbutanoate
SMILESCC#CC#CC#CCC=CCCCOC(=O)CC(C)C
InChIInChI=1S/C18H22O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-18(19)16-17(2)3/h11-12,17H,10,13-16H2,1-3H3
InChIKeyZXKOQKOCHNVENH-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.33
Rot. Bonds7

About tridec-4-en-7,9,11-triynyl 3-methylbutanoate

tridec-4-en-7,9,11-triynyl 3-methylbutanoate (PubChem CID 162877318) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is tridec-4-en-7,9,11-triynyl 3-methylbutanoate.

Molecular Properties

Compound Nametridec-4-en-7,9,11-triynyl 3-methylbutanoate
PubChem CID162877318
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Nametridec-4-en-7,9,11-triynyl 3-methylbutanoate
SMILESCC#CC#CC#CCC=CCCCOC(=O)CC(C)C
InChIInChI=1S/C18H22O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-18(19)16-17(2)3/h11-12,17H,10,13-16H2,1-3H3
InChIKeyZXKOQKOCHNVENH-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridec-4-en-7,9,11-triynyl acetate
CID 163082957
[(Z)-oct-4-enyl] 3-methylbutanoate
CID 5352818
(2E,9E)-N-(2-methylpropyl)hexadeca-2,9-dien-12,14-diynamide
CID 14259841
[(Z)-oct-2-enyl] 3-methylbutanoate
CID 164813997
nonyl 3-methylbutanoate
CID 5463914
1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
CID 91742530
3-(dimethylamino)propyl 3-methylbutanoate
CID 58070061
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
hex-4-enyl (E)-non-7-enoate
CID 155355569
8-methylnonyl (E)-undec-9-enoate
CID 130425316
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182
4-methylpentyl tetradec-9-enoate
CID 123622343

Frequently Asked Questions

What is the IUPAC name of tridec-4-en-7,9,11-triynyl 3-methylbutanoate?
The IUPAC name of tridec-4-en-7,9,11-triynyl 3-methylbutanoate (CID 162877318) is tridec-4-en-7,9,11-triynyl 3-methylbutanoate.
What is the SMILES notation for tridec-4-en-7,9,11-triynyl 3-methylbutanoate?
The canonical SMILES for tridec-4-en-7,9,11-triynyl 3-methylbutanoate is CC#CC#CC#CCC=CCCCOC(=O)CC(C)C.
What is the InChIKey of tridec-4-en-7,9,11-triynyl 3-methylbutanoate?
The InChIKey is ZXKOQKOCHNVENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-18(19)16-17(2)3/h11-12,17H,10,13-16H2,1-3H3.
What are the key properties of tridec-4-en-7,9,11-triynyl 3-methylbutanoate?
tridec-4-en-7,9,11-triynyl 3-methylbutanoate has a molecular weight of 270.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-4-en-7,9,11-triynyl 3-methylbutanoate is sourced from PubChem (CID 162877318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).