ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate

C25H38O3 — CID 54468546

IUPACethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate
SMILESCCCCCCCC(Oc1ccc(C2=CCCCCCC2)cc1)C(=O)OCC
InChIInChI=1S/C25H38O3/c1-3-5-6-8-13-16-24(25(26)27-4-2)28-23-19-17-22(18-20-23)21-14-11-9-7-10-12-15-21/h14,17-20,24H,3-13,15-16H2,1-2H3
InChIKeyXGRAYXCABLXGBR-UHFFFAOYSA-N
MW386.58 g/mol
LogP7.10
Rot. Bonds11

About ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate

ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate (PubChem CID 54468546) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate.

Molecular Properties

Compound Nameethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate
PubChem CID54468546
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Nameethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate
SMILESCCCCCCCC(Oc1ccc(C2=CCCCCCC2)cc1)C(=O)OCC
InChIInChI=1S/C25H38O3/c1-3-5-6-8-13-16-24(25(26)27-4-2)28-23-19-17-22(18-20-23)21-14-11-9-7-10-12-15-21/h14,17-20,24H,3-13,15-16H2,1-2H3
InChIKeyXGRAYXCABLXGBR-UHFFFAOYSA-N
XLogP7.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid
CID 54239066
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
ethyl 2-phenoxydecanoate
CID 101000092
ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate
CID 88822776
ethyl 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoate
CID 83038168
methyl 2-[4-(2-oxopropyl)phenoxy]octanoate
CID 139655960
ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate
CID 58007982
bis(1-(cyclohepten-1-yl)cycloheptene);1,1-di(propan-2-yloxy)decane
CID 161454601
methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid
CID 66680333
ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate
CID 23471007
ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate
CID 135772676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate?
The IUPAC name of ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate (CID 54468546) is ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate.
What is the SMILES notation for ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate?
The canonical SMILES for ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate is CCCCCCCC(Oc1ccc(C2=CCCCCCC2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate?
The InChIKey is XGRAYXCABLXGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-5-6-8-13-16-24(25(26)27-4-2)28-23-19-17-22(18-20-23)21-14-11-9-7-10-12-15-21/h14,17-20,24H,3-13,15-16H2,1-2H3.
What are the key properties of ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate?
ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate has a molecular weight of 386.58 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate is sourced from PubChem (CID 54468546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).