1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one

C24H46O6 — CID 167191838

IUPAC1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one
SMILESCCCC(CC)C(=O)COCCOCCOCCOCC(=O)C(C)(CCC)CCC
InChIInChI=1S/C24H46O6/c1-6-10-21(9-4)22(25)19-29-17-15-27-13-14-28-16-18-30-20-23(26)24(5,11-7-2)12-8-3/h21H,6-20H2,1-5H3
InChIKeyHABUVHVKAWZNFT-UHFFFAOYSA-N
MW430.63 g/mol
LogP4.62
Rot. Bonds22

About 1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one

1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one (PubChem CID 167191838) has the molecular formula C24H46O6 and a molecular weight of 430.63 g/mol. Its IUPAC name is 1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one.

Molecular Properties

Compound Name1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one
PubChem CID167191838
Molecular FormulaC24H46O6
Molecular Weight430.63 g/mol
Exact Mass430.33
IUPAC Name1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one
SMILESCCCC(CC)C(=O)COCCOCCOCCOCC(=O)C(C)(CCC)CCC
InChIInChI=1S/C24H46O6/c1-6-10-21(9-4)22(25)19-29-17-15-27-13-14-28-16-18-30-20-23(26)24(5,11-7-2)12-8-3/h21H,6-20H2,1-5H3
InChIKeyHABUVHVKAWZNFT-UHFFFAOYSA-N
XLogP4.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-3-methyl-1-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethoxy]hexan-2-one
CID 91440027
ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one
CID 143277125
3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one
CID 166733472
1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
CID 43800229
1-[2-(2-methoxyethoxy)ethoxy]-3,3-dimethylpentan-2-one
CID 89017435
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
N-methyl-2-[2-(2-methylpentan-2-yloxy)ethoxy]acetamide
CID 166730060
6-ethyl-2-methoxy-2-methyldecan-5-one
CID 103024705
2-(2-hydroxyethoxy)ethyl 2-ethylhexanoate
CID 19879658
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-propylheptanoic acid)
CID 122657777
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-propylheptanoic acid)
CID 122657779

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one?
The IUPAC name of 1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one (CID 167191838) is 1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one.
What is the SMILES notation for 1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one?
The canonical SMILES for 1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one is CCCC(CC)C(=O)COCCOCCOCCOCC(=O)C(C)(CCC)CCC.
What is the InChIKey of 1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one?
The InChIKey is HABUVHVKAWZNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O6/c1-6-10-21(9-4)22(25)19-29-17-15-27-13-14-28-16-18-30-20-23(26)24(5,11-7-2)12-8-3/h21H,6-20H2,1-5H3.
What are the key properties of 1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one?
1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one has a molecular weight of 430.63 g/mol, XLogP of 4.62, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one is sourced from PubChem (CID 167191838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).