ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene

C19H36O2 — CID 143623579

IUPACethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.CC.CC.COC(=O)C1CCCCC1
InChIInChI=1S/C8H14O2.C7H10.2C2H6/c1-10-8(9)7-5-3-2-4-6-7;1-4-6-7(3)5-2;2*1-2/h7H,2-6H2,1H3;4-6H,1-2H2,3H3;2*1-2H3/b;7-6-;;
InChIKeyYVGPFYMMDQPPJH-MLIOTXERSA-N
MW296.50 g/mol
LogP6.10
Rot. Bonds3

About ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene

ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene (PubChem CID 143623579) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene.

Molecular Properties

Compound Nameethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene
PubChem CID143623579
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Nameethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.CC.CC.COC(=O)C1CCCCC1
InChIInChI=1S/C8H14O2.C7H10.2C2H6/c1-10-8(9)7-5-3-2-4-6-7;1-4-6-7(3)5-2;2*1-2/h7H,2-6H2,1H3;4-6H,1-2H2,3H3;2*1-2H3/b;7-6-;;
InChIKeyYVGPFYMMDQPPJH-MLIOTXERSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl cyclohexanecarboxylate
CID 90871014
ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate
CID 145229171
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl cyclohexanecarboxylate;methyl piperidine-4-carboxylate
CID 158261910
cyclopentanecarboxylic acid;methane;methyl cyclopentanecarboxylate
CID 162270399
ethane;ethene;(3Z)-3-methylhexa-1,3,5-triene
CID 145383595
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
methyl 5-oxocyclodecane-1-carboxylate
CID 14288663
cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)
CID 160909551
methyl 3-ethenylcyclohexane-1-carboxylate
CID 142059181
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230

Frequently Asked Questions

What is the IUPAC name of ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene?
The IUPAC name of ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene (CID 143623579) is ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene.
What is the SMILES notation for ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene?
The canonical SMILES for ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene is C=C/C=C(/C)C=C.CC.CC.COC(=O)C1CCCCC1.
What is the InChIKey of ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene?
The InChIKey is YVGPFYMMDQPPJH-MLIOTXERSA-N. The full InChI is InChI=1S/C8H14O2.C7H10.2C2H6/c1-10-8(9)7-5-3-2-4-6-7;1-4-6-7(3)5-2;2*1-2/h7H,2-6H2,1H3;4-6H,1-2H2,3H3;2*1-2H3/b;7-6-;;.
What are the key properties of ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene?
ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene has a molecular weight of 296.50 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene is sourced from PubChem (CID 143623579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).