(3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal

C11H22O3 — CID 59869395

IUPAC(3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal
SMILESCOC(C)(C)CCOC[C@@H](C)CC=O
InChIInChI=1S/C11H22O3/c1-10(5-7-12)9-14-8-6-11(2,3)13-4/h7,10H,5-6,8-9H2,1-4H3/t10-/m0/s1
InChIKeyBEDNTLFQCULKPG-JTQLQIEISA-N
MW202.29 g/mol
LogP2.04
Rot. Bonds8

About (3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal

(3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal (PubChem CID 59869395) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is (3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal.

Molecular Properties

Compound Name(3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal
PubChem CID59869395
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name(3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal
SMILESCOC(C)(C)CCOC[C@@H](C)CC=O
InChIInChI=1S/C11H22O3/c1-10(5-7-12)9-14-8-6-11(2,3)13-4/h7,10H,5-6,8-9H2,1-4H3/t10-/m0/s1
InChIKeyBEDNTLFQCULKPG-JTQLQIEISA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.04
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal?
The IUPAC name of (3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal (CID 59869395) is (3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal.
What is the SMILES notation for (3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal?
The canonical SMILES for (3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal is COC(C)(C)CCOC[C@@H](C)CC=O.
What is the InChIKey of (3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal?
The InChIKey is BEDNTLFQCULKPG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22O3/c1-10(5-7-12)9-14-8-6-11(2,3)13-4/h7,10H,5-6,8-9H2,1-4H3/t10-/m0/s1.
What are the key properties of (3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal?
(3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal has a molecular weight of 202.29 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal is sourced from PubChem (CID 59869395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).