ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate

C17H28O2 — CID 145229171

IUPACethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate
SMILESC=C/C(=C\C=C(C)C)OC(=O)C1CCCCC1.CC
InChIInChI=1S/C15H22O2.C2H6/c1-4-14(11-10-12(2)3)17-15(16)13-8-6-5-7-9-13;1-2/h4,10-11,13H,1,5-9H2,2-3H3;1-2H3/b14-11+;
InChIKeyKFDVEUILSQJGJD-JHGYPSGKSA-N
MW264.41 g/mol
LogP5.17
Rot. Bonds4

About ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate

ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate (PubChem CID 145229171) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Nameethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate
PubChem CID145229171
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate
SMILESC=C/C(=C\C=C(C)C)OC(=O)C1CCCCC1.CC
InChIInChI=1S/C15H22O2.C2H6/c1-4-14(11-10-12(2)3)17-15(16)13-8-6-5-7-9-13;1-2/h4,10-11,13H,1,5-9H2,2-3H3;1-2H3/b14-11+;
InChIKeyKFDVEUILSQJGJD-JHGYPSGKSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene
CID 143623579
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate
CID 154687231
1-(cyclohexanecarbonyloxy)prop-1-enyl cyclohexanecarboxylate
CID 58321887
ethane;methyl cyclohexanecarboxylate
CID 90871014
[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexane
CID 142840542
acetaldehyde;1-cyclohexylethanone;ethane
CID 145408304
prop-2-enyl cyclododecanecarboxylate
CID 139624721
ethane;1,1,3,3,3-pentafluoroprop-1-en-2-yl cyclohexanecarboxylate
CID 91327981
ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]cyclohexane
CID 155693272
acetic acid;ethenyl cyclopropanecarboxylate
CID 66733921
2-methylprop-2-enyl cyclohexanecarboxylate
CID 18622419

Frequently Asked Questions

What is the IUPAC name of ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate?
The IUPAC name of ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate (CID 145229171) is ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate.
What is the SMILES notation for ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate?
The canonical SMILES for ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate is C=C/C(=C\C=C(C)C)OC(=O)C1CCCCC1.CC.
What is the InChIKey of ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate?
The InChIKey is KFDVEUILSQJGJD-JHGYPSGKSA-N. The full InChI is InChI=1S/C15H22O2.C2H6/c1-4-14(11-10-12(2)3)17-15(16)13-8-6-5-7-9-13;1-2/h4,10-11,13H,1,5-9H2,2-3H3;1-2H3/b14-11+;.
What are the key properties of ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate?
ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate has a molecular weight of 264.41 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate is sourced from PubChem (CID 145229171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).