1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone

C20H30O3 — CID 59237728

IUPAC1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone
SMILESCCCCCCCCC(Oc1ccc(C(C)=O)cc1)C1OC1C
InChIInChI=1S/C20H30O3/c1-4-5-6-7-8-9-10-19(20-16(3)22-20)23-18-13-11-17(12-14-18)15(2)21/h11-14,16,19-20H,4-10H2,1-3H3
InChIKeyVVTLDWXQODTCPQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.17
Rot. Bonds11

About 1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone

1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone (PubChem CID 59237728) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone
PubChem CID59237728
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone
SMILESCCCCCCCCC(Oc1ccc(C(C)=O)cc1)C1OC1C
InChIInChI=1S/C20H30O3/c1-4-5-6-7-8-9-10-19(20-16(3)22-20)23-18-13-11-17(12-14-18)15(2)21/h11-14,16,19-20H,4-10H2,1-3H3
InChIKeyVVTLDWXQODTCPQ-UHFFFAOYSA-N
XLogP5.17
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 175118558
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4-(1-carboxydecoxy)benzoic acid
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4-(1-hydroxyundecoxy)benzamide
CID 67763427
(4-acetylphenyl) hexanoate
CID 12627444
[4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate
CID 67906108
1-(4-acetylphenoxy)nonadecan-2-one
CID 70227901
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
2-(4-hexanoylphenoxy)decanoic acid
CID 56969633
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone (CID 59237728) is 1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone is CCCCCCCCC(Oc1ccc(C(C)=O)cc1)C1OC1C.
What is the InChIKey of 1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone?
The InChIKey is VVTLDWXQODTCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-5-6-7-8-9-10-19(20-16(3)22-20)23-18-13-11-17(12-14-18)15(2)21/h11-14,16,19-20H,4-10H2,1-3H3.
What are the key properties of 1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone?
1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone has a molecular weight of 318.46 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-methyloxiran-2-yl)nonoxy]phenyl]ethanone is sourced from PubChem (CID 59237728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).