ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate

C21H32O4 — CID 143150885

IUPACethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate
SMILESCC.COC(=O)CCC(=O)CC1CCC(Oc2cccc(C)c2)CC1
InChIInChI=1S/C19H26O4.C2H6/c1-14-4-3-5-18(12-14)23-17-9-6-15(7-10-17)13-16(20)8-11-19(21)22-2;1-2/h3-5,12,15,17H,6-11,13H2,1-2H3;1-2H3
InChIKeyYUGOQUPNAWHZQJ-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.87
Rot. Bonds7

About ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate

ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate (PubChem CID 143150885) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate.

Molecular Properties

Compound Nameethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate
PubChem CID143150885
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Nameethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate
SMILESCC.COC(=O)CCC(=O)CC1CCC(Oc2cccc(C)c2)CC1
InChIInChI=1S/C19H26O4.C2H6/c1-14-4-3-5-18(12-14)23-17-9-6-15(7-10-17)13-16(20)8-11-19(21)22-2;1-2/h3-5,12,15,17H,6-11,13H2,1-2H3;1-2H3
InChIKeyYUGOQUPNAWHZQJ-UHFFFAOYSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
CID 70746806
(3-methylphenoxy)cyclononane
CID 145391482
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
methyl 3-(3-piperidin-4-yloxyphenyl)propanoate
CID 144899460
methyl N-[2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70757574
methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate
CID 151069904
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
bis(3-methylphenyl) pentanedioate
CID 70246036
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
4-(3-methylphenoxy)piperidine-2-carboxylic acid
CID 115040790
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(3R)-3-(3-methylphenoxy)pyrrolidine
CID 24795651

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate?
The IUPAC name of ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate (CID 143150885) is ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate.
What is the SMILES notation for ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate?
The canonical SMILES for ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate is CC.COC(=O)CCC(=O)CC1CCC(Oc2cccc(C)c2)CC1.
What is the InChIKey of ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate?
The InChIKey is YUGOQUPNAWHZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4.C2H6/c1-14-4-3-5-18(12-14)23-17-9-6-15(7-10-17)13-16(20)8-11-19(21)22-2;1-2/h3-5,12,15,17H,6-11,13H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate?
ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate has a molecular weight of 348.48 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate is sourced from PubChem (CID 143150885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).