4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal

C17H32O3 — CID 146246879

IUPAC4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal
SMILESC=CCCCC(C)(C)OCCC(C)(C)OCCCC=O
InChIInChI=1S/C17H32O3/c1-6-7-8-11-16(2,3)20-15-12-17(4,5)19-14-10-9-13-18/h6,13H,1,7-12,14-15H2,2-5H3
InChIKeyHOKOBSICFZTKLD-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.30
Rot. Bonds13

About 4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal

4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal (PubChem CID 146246879) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal.

Molecular Properties

Compound Name4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal
PubChem CID146246879
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal
SMILESC=CCCCC(C)(C)OCCC(C)(C)OCCCC=O
InChIInChI=1S/C17H32O3/c1-6-7-8-11-16(2,3)20-15-12-17(4,5)19-14-10-9-13-18/h6,13H,1,7-12,14-15H2,2-5H3
InChIKeyHOKOBSICFZTKLD-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylhexan-2-yloxy)butanal
CID 87079599
N-[3-[2-methyl-4-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxybutan-2-yl]oxypropyl]prop-2-enamide
CID 144596587
methyl N-[2-methyl-4-(2-methyl-5-oxopentan-2-yl)oxybutan-2-yl]carbamate
CID 166658175
2-methyl-2-pent-4-enoxybut-3-en-1-ol
CID 20697432
6-hex-5-enyl-6-(methylamino)dodec-11-enal
CID 137495884
henicos-20-enal
CID 14559831
tridec-12-enal
CID 57284057
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862
2,3-dimethyl-3-pent-4-enoxybutan-2-ol
CID 175216620
4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol
CID 87919803
2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetaldehyde
CID 166753432
3,3-dimethyl-N-(2-pent-4-enoxyethyl)butan-1-amine
CID 79113987

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal?
The IUPAC name of 4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal (CID 146246879) is 4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal.
What is the SMILES notation for 4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal?
The canonical SMILES for 4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal is C=CCCCC(C)(C)OCCC(C)(C)OCCCC=O.
What is the InChIKey of 4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal?
The InChIKey is HOKOBSICFZTKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-6-7-8-11-16(2,3)20-15-12-17(4,5)19-14-10-9-13-18/h6,13H,1,7-12,14-15H2,2-5H3.
What are the key properties of 4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal?
4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal has a molecular weight of 284.44 g/mol, XLogP of 4.30, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal is sourced from PubChem (CID 146246879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).