(2S)-5-butoxy-2,4-dimethylpentanal

C11H22O2 — CID 89205159

IUPAC(2S)-5-butoxy-2,4-dimethylpentanal
SMILESCCCCOCC(C)C[C@H](C)C=O
InChIInChI=1S/C11H22O2/c1-4-5-6-13-9-11(3)7-10(2)8-12/h8,10-11H,4-7,9H2,1-3H3/t10-,11?/m0/s1
InChIKeyFWXYLUIDIOSGIG-VUWPPUDQSA-N
MW186.29 g/mol
LogP2.66
Rot. Bonds8

About (2S)-5-butoxy-2,4-dimethylpentanal

(2S)-5-butoxy-2,4-dimethylpentanal (PubChem CID 89205159) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (2S)-5-butoxy-2,4-dimethylpentanal.

Molecular Properties

Compound Name(2S)-5-butoxy-2,4-dimethylpentanal
PubChem CID89205159
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(2S)-5-butoxy-2,4-dimethylpentanal
SMILESCCCCOCC(C)C[C@H](C)C=O
InChIInChI=1S/C11H22O2/c1-4-5-6-13-9-11(3)7-10(2)8-12/h8,10-11H,4-7,9H2,1-3H3/t10-,11?/m0/s1
InChIKeyFWXYLUIDIOSGIG-VUWPPUDQSA-N
XLogP2.66
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 ≤ 52.66
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

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CID 90383590
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CID 54035964
3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol
CID 104568101
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
2-butoxy-N-[2-(2-methylpentoxy)ethyl]ethanamine
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(3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine
CID 118465726
1-pentoxypropan-2-yl formate
CID 54282831
(2S)-1-butoxypropan-2-ol
CID 54289557
N-(3-butoxy-2-methylpropyl)acetamide
CID 134356705
2-methyl-3-pentoxypropan-1-ol
CID 56616960

Frequently Asked Questions

What is the IUPAC name of (2S)-5-butoxy-2,4-dimethylpentanal?
The IUPAC name of (2S)-5-butoxy-2,4-dimethylpentanal (CID 89205159) is (2S)-5-butoxy-2,4-dimethylpentanal.
What is the SMILES notation for (2S)-5-butoxy-2,4-dimethylpentanal?
The canonical SMILES for (2S)-5-butoxy-2,4-dimethylpentanal is CCCCOCC(C)C[C@H](C)C=O.
What is the InChIKey of (2S)-5-butoxy-2,4-dimethylpentanal?
The InChIKey is FWXYLUIDIOSGIG-VUWPPUDQSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-5-6-13-9-11(3)7-10(2)8-12/h8,10-11H,4-7,9H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of (2S)-5-butoxy-2,4-dimethylpentanal?
(2S)-5-butoxy-2,4-dimethylpentanal has a molecular weight of 186.29 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-butoxy-2,4-dimethylpentanal is sourced from PubChem (CID 89205159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).