ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate

C15H24O3 — CID 14967442

IUPACethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate
SMILESCCOC(=O)CC=C=C(C)C1(OC)CCCCC1
InChIInChI=1S/C15H24O3/c1-4-18-14(16)10-8-9-13(2)15(17-3)11-6-5-7-12-15/h8H,4-7,10-12H2,1-3H3
InChIKeyNWMHTWMTHRGWAJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.39
Rot. Bonds5

About ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate

ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate (PubChem CID 14967442) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate
PubChem CID14967442
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate
SMILESCCOC(=O)CC=C=C(C)C1(OC)CCCCC1
InChIInChI=1S/C15H24O3/c1-4-18-14(16)10-8-9-13(2)15(17-3)11-6-5-7-12-15/h8H,4-7,10-12H2,1-3H3
InChIKeyNWMHTWMTHRGWAJ-UHFFFAOYSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate?
The IUPAC name of ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate (CID 14967442) is ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate.
What is the SMILES notation for ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate?
The canonical SMILES for ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate is CCOC(=O)CC=C=C(C)C1(OC)CCCCC1.
What is the InChIKey of ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate?
The InChIKey is NWMHTWMTHRGWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-18-14(16)10-8-9-13(2)15(17-3)11-6-5-7-12-15/h8H,4-7,10-12H2,1-3H3.
What are the key properties of ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate?
ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate has a molecular weight of 252.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-methoxycyclohexyl)hexa-3,4-dienoate is sourced from PubChem (CID 14967442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).