ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate

C19H26O4 — CID 11723416

IUPACethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccccc1OCC1CCCCC1
InChIInChI=1S/C19H26O4/c1-2-22-19(21)13-12-17(20)16-10-6-7-11-18(16)23-14-15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3
InChIKeyQNUSDKRVEVXEJI-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.17
Rot. Bonds8

About ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate

ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate (PubChem CID 11723416) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate
PubChem CID11723416
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Nameethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccccc1OCC1CCCCC1
InChIInChI=1S/C19H26O4/c1-2-22-19(21)13-12-17(20)16-10-6-7-11-18(16)23-14-15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3
InChIKeyQNUSDKRVEVXEJI-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Isoxepac
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate (CID 11723416) is ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccccc1OCC1CCCCC1.
What is the InChIKey of ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate?
The InChIKey is QNUSDKRVEVXEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-2-22-19(21)13-12-17(20)16-10-6-7-11-18(16)23-14-15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3.
What are the key properties of ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate?
ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate has a molecular weight of 318.41 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate is sourced from PubChem (CID 11723416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).