ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate

C15H24O3 — CID 15174672

IUPACethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate
SMILESC=C=C(CCCC(=O)OCC)C1(O)CCCCC1
InChIInChI=1S/C15H24O3/c1-3-13(9-8-10-14(16)18-4-2)15(17)11-6-5-7-12-15/h17H,1,4-12H2,2H3
InChIKeyOIJOFCPXDWOQTL-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.13
Rot. Bonds6

About ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate

ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate (PubChem CID 15174672) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate.

Molecular Properties

Compound Nameethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate
PubChem CID15174672
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate
SMILESC=C=C(CCCC(=O)OCC)C1(O)CCCCC1
InChIInChI=1S/C15H24O3/c1-3-13(9-8-10-14(16)18-4-2)15(17)11-6-5-7-12-15/h17H,1,4-12H2,2H3
InChIKeyOIJOFCPXDWOQTL-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate?
The IUPAC name of ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate (CID 15174672) is ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate.
What is the SMILES notation for ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate?
The canonical SMILES for ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate is C=C=C(CCCC(=O)OCC)C1(O)CCCCC1.
What is the InChIKey of ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate?
The InChIKey is OIJOFCPXDWOQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-13(9-8-10-14(16)18-4-2)15(17)11-6-5-7-12-15/h17H,1,4-12H2,2H3.
What are the key properties of ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate?
ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate has a molecular weight of 252.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-hydroxycyclohexyl)hepta-5,6-dienoate is sourced from PubChem (CID 15174672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).