4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one

C38H74O10 — CID 123317002

IUPAC4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)C(C)(C)OC(COCCOCCOC)CC(C)(C)C(C)(C)OCCC(C)(C)OCCOCCOC
InChIInChI=1S/C38H74O10/c1-16-32(39)36(8,9)46-19-17-33(2,3)38(12,13)48-31(30-44-26-25-42-23-21-40-14)29-34(4,5)37(10,11)47-20-18-35(6,7)45-28-27-43-24-22-41-15/h16,31H,1,17-30H2,2-15H3
InChIKeyRRWLNPMPGJLXSA-UHFFFAOYSA-N
MW691.00 g/mol
LogP6.86
Rot. Bonds31

About 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one

4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one (PubChem CID 123317002) has the molecular formula C38H74O10 and a molecular weight of 691.00 g/mol. Its IUPAC name is 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one
PubChem CID123317002
Molecular FormulaC38H74O10
Molecular Weight691.00 g/mol
Exact Mass690.53
IUPAC Name4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)C(C)(C)OC(COCCOCCOC)CC(C)(C)C(C)(C)OCCC(C)(C)OCCOCCOC
InChIInChI=1S/C38H74O10/c1-16-32(39)36(8,9)46-19-17-33(2,3)38(12,13)48-31(30-44-26-25-42-23-21-40-14)29-34(4,5)37(10,11)47-20-18-35(6,7)45-28-27-43-24-22-41-15/h16,31H,1,17-30H2,2-15H3
InChIKeyRRWLNPMPGJLXSA-UHFFFAOYSA-N
XLogP6.86
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.00
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one with MolForge

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Related Compounds

4-[3-[2-[4-(3-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylbutan-2-yl]oxy-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 87919802
2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate
CID 155277269
4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-4-methyl-4-[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxypentoxy]-3,3,4-trimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypentane
CID 138534237
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
2-ethoxy-6-(2-methoxyethoxy)-2,3,3,6-tetramethylheptane
CID 167138738
2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate
CID 139382572
4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one
CID 145144178
2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol
CID 87098256
3-[3-methyl-3-(2-prop-2-enoyloxyethoxy)butoxy]butyl prop-2-enoate
CID 89231934
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbutane
CID 89483999
3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
CID 144745833
2-[2-(2-methoxyethoxy)ethoxy]-N,2-dimethylpropan-1-amine
CID 104566505

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one?
The IUPAC name of 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one (CID 123317002) is 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one?
The canonical SMILES for 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)OCCC(C)(C)C(C)(C)OC(COCCOCCOC)CC(C)(C)C(C)(C)OCCC(C)(C)OCCOCCOC.
What is the InChIKey of 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one?
The InChIKey is RRWLNPMPGJLXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O10/c1-16-32(39)36(8,9)46-19-17-33(2,3)38(12,13)48-31(30-44-26-25-42-23-21-40-14)29-34(4,5)37(10,11)47-20-18-35(6,7)45-28-27-43-24-22-41-15/h16,31H,1,17-30H2,2-15H3.
What are the key properties of 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one?
4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one has a molecular weight of 691.00 g/mol, XLogP of 6.86, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-(2-methoxyethoxy)ethoxy]-5-[3-[2-(2-methoxyethoxy)ethoxy]-3-methylbutoxy]-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one is sourced from PubChem (CID 123317002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).