4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one

C24H46O3 — CID 139397500

IUPAC4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one
SMILESC=CC(=O)C(CC)(CC)OCCC(CC)(CC)OCC(CC)(CC)CCC
InChIInChI=1S/C24H46O3/c1-9-17-22(11-3,12-4)20-27-23(13-5,14-6)18-19-26-24(15-7,16-8)21(25)10-2/h10H,2,9,11-20H2,1,3-8H3
InChIKeyJCMRKCBGRGOLOR-UHFFFAOYSA-N
MW382.63 g/mol
LogP6.89
Rot. Bonds17

About 4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one

4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one (PubChem CID 139397500) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is 4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one.

Molecular Properties

Compound Name4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one
PubChem CID139397500
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one
SMILESC=CC(=O)C(CC)(CC)OCCC(CC)(CC)OCC(CC)(CC)CCC
InChIInChI=1S/C24H46O3/c1-9-17-22(11-3,12-4)20-27-23(13-5,14-6)18-19-26-24(15-7,16-8)21(25)10-2/h10H,2,9,11-20H2,1,3-8H3
InChIKeyJCMRKCBGRGOLOR-UHFFFAOYSA-N
XLogP6.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-Dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one
CID 18706094
4-Ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one
CID 89071318
4-(3-Ethoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 89149978
4-(3-Dodecoxy-3-methylpentoxy)-4-methylhex-1-en-3-one
CID 90267747
4-[4-[2,2-Bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one
CID 90309910
(4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 90360431
2,4-Dimethyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one
CID 118399064
4-Ethyl-2-methyl-4-(3-methyl-3-prop-2-enoxyhexoxy)hex-1-en-3-one
CID 118399065
4-(4,4-Dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one
CID 123450249
4-[4-[5-(3-Hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one
CID 123522172
4-[3-[2,2-Dimethyl-3-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxypropoxy]-3-methylbutoxy]-4-methylpent-1-en-3-one
CID 123628582
4-(3,3-Dimethylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 123813702

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one?
The IUPAC name of 4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one (CID 139397500) is 4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one.
What is the SMILES notation for 4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one?
The canonical SMILES for 4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one is C=CC(=O)C(CC)(CC)OCCC(CC)(CC)OCC(CC)(CC)CCC.
What is the InChIKey of 4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one?
The InChIKey is JCMRKCBGRGOLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3/c1-9-17-22(11-3,12-4)20-27-23(13-5,14-6)18-19-26-24(15-7,16-8)21(25)10-2/h10H,2,9,11-20H2,1,3-8H3.
What are the key properties of 4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one?
4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one has a molecular weight of 382.63 g/mol, XLogP of 6.89, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one is sourced from PubChem (CID 139397500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).