ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate

C19H26O2 — CID 101028575

IUPACethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate
SMILESC=CCCC#CCC#CCC1(C(=O)OCC)CCCCC1
InChIInChI=1S/C19H26O2/c1-3-5-6-7-8-9-10-12-15-19(18(20)21-4-2)16-13-11-14-17-19/h3H,1,4-6,9,11,13-17H2,2H3
InChIKeyZQCUHZGRIZQVIX-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.25
Rot. Bonds5

About ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate

ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate (PubChem CID 101028575) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate
PubChem CID101028575
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Nameethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate
SMILESC=CCCC#CCC#CCC1(C(=O)OCC)CCCCC1
InChIInChI=1S/C19H26O2/c1-3-5-6-7-8-9-10-12-15-19(18(20)21-4-2)16-13-11-14-17-19/h3H,1,4-6,9,11,13-17H2,2H3
InChIKeyZQCUHZGRIZQVIX-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.25
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

ethyl 1-but-2-ynylcyclobutane-1-carboxylate
CID 20565057
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
CID 141040381
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 1-(4-aminopentyl)cyclohexane-1-carboxylate
CID 143346476
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl (2S)-2-formyloxane-2-carboxylate
CID 129408231
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
cis-ethyl (1R,2R)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 101032729

Frequently Asked Questions

What is the IUPAC name of ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate (CID 101028575) is ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate is C=CCCC#CCC#CCC1(C(=O)OCC)CCCCC1.
What is the InChIKey of ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate?
The InChIKey is ZQCUHZGRIZQVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-3-5-6-7-8-9-10-12-15-19(18(20)21-4-2)16-13-11-14-17-19/h3H,1,4-6,9,11,13-17H2,2H3.
What are the key properties of ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate?
ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate has a molecular weight of 286.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-dec-9-en-2,5-diynylcyclohexane-1-carboxylate is sourced from PubChem (CID 101028575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).