4-(2-methylhexan-2-yloxy)butanal

C11H22O2 — CID 87079599

IUPAC4-(2-methylhexan-2-yloxy)butanal
SMILESCCCCC(C)(C)OCCCC=O
InChIInChI=1S/C11H22O2/c1-4-5-8-11(2,3)13-10-7-6-9-12/h9H,4-8,10H2,1-3H3
InChIKeyIOVUCQVPJNGIPO-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.95
Rot. Bonds8

About 4-(2-methylhexan-2-yloxy)butanal

4-(2-methylhexan-2-yloxy)butanal (PubChem CID 87079599) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 4-(2-methylhexan-2-yloxy)butanal.

Molecular Properties

Compound Name4-(2-methylhexan-2-yloxy)butanal
PubChem CID87079599
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name4-(2-methylhexan-2-yloxy)butanal
SMILESCCCCC(C)(C)OCCCC=O
InChIInChI=1S/C11H22O2/c1-4-5-8-11(2,3)13-10-7-6-9-12/h9H,4-8,10H2,1-3H3
InChIKeyIOVUCQVPJNGIPO-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal
CID 146246879
2-methyl-2-propoxyhexane
CID 91043348
2-dodecoxy-2-methyltetradecane
CID 158074564
pentanal;stannane
CID 173131916
2-(3-butoxy-3-methylbutoxy)-2-methylpentane
CID 130387675
5,6-dibutoxy-5,6-dimethyldecane
CID 152500539
7-butoxy-1-chloro-7-methyloctane
CID 166130931
ruthenium;tridecanal
CID 175429355
neodymium;pentanal
CID 87838749
2-ethoxy-2-methylundecane
CID 150956805
5,5-dibutoxynonane
CID 89440038
calcium;hydride;octanal
CID 173446851

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylhexan-2-yloxy)butanal?
The IUPAC name of 4-(2-methylhexan-2-yloxy)butanal (CID 87079599) is 4-(2-methylhexan-2-yloxy)butanal.
What is the SMILES notation for 4-(2-methylhexan-2-yloxy)butanal?
The canonical SMILES for 4-(2-methylhexan-2-yloxy)butanal is CCCCC(C)(C)OCCCC=O.
What is the InChIKey of 4-(2-methylhexan-2-yloxy)butanal?
The InChIKey is IOVUCQVPJNGIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-5-8-11(2,3)13-10-7-6-9-12/h9H,4-8,10H2,1-3H3.
What are the key properties of 4-(2-methylhexan-2-yloxy)butanal?
4-(2-methylhexan-2-yloxy)butanal has a molecular weight of 186.29 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylhexan-2-yloxy)butanal is sourced from PubChem (CID 87079599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).