4-(3-methylhexoxy)butanal

C11H22O2 — CID 174226255

IUPAC4-(3-methylhexoxy)butanal
SMILESCCCC(C)CCOCCCC=O
InChIInChI=1S/C11H22O2/c1-3-6-11(2)7-10-13-9-5-4-8-12/h8,11H,3-7,9-10H2,1-2H3
InChIKeyODDWYTMWGQZEAI-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.81
Rot. Bonds9

About 4-(3-methylhexoxy)butanal

4-(3-methylhexoxy)butanal (PubChem CID 174226255) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 4-(3-methylhexoxy)butanal.

Molecular Properties

Compound Name4-(3-methylhexoxy)butanal
PubChem CID174226255
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name4-(3-methylhexoxy)butanal
SMILESCCCC(C)CCOCCCC=O
InChIInChI=1S/C11H22O2/c1-3-6-11(2)7-10-13-9-5-4-8-12/h8,11H,3-7,9-10H2,1-2H3
InChIKeyODDWYTMWGQZEAI-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.81
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

ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)
CID 158890200
3-methyl-1-(3-methylnonadecoxy)nonadecane
CID 88819988
1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane
CID 126578390
5,9-dimethylhexadecanal
CID 123900450
1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
CID 58682905
3-[2-(2-butoxyethoxy)ethoxy]propanal
CID 158726364
2-butoxy-N-[2-(2-methylpentoxy)ethyl]ethanamine
CID 103285765
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 118348553
10-[2-(2-decyltetradecoxy)ethoxy]decanal
CID 59905363
3-[2-(3-methylbutoxy)ethoxy]propanal
CID 122463238
1-bromo-4-butoxy-2-methylbutane
CID 66049175
3-heptoxypropanal
CID 59708059

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylhexoxy)butanal?
The IUPAC name of 4-(3-methylhexoxy)butanal (CID 174226255) is 4-(3-methylhexoxy)butanal.
What is the SMILES notation for 4-(3-methylhexoxy)butanal?
The canonical SMILES for 4-(3-methylhexoxy)butanal is CCCC(C)CCOCCCC=O.
What is the InChIKey of 4-(3-methylhexoxy)butanal?
The InChIKey is ODDWYTMWGQZEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-3-6-11(2)7-10-13-9-5-4-8-12/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 4-(3-methylhexoxy)butanal?
4-(3-methylhexoxy)butanal has a molecular weight of 186.29 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylhexoxy)butanal is sourced from PubChem (CID 174226255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).