3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one

C11H18O3 — CID 100947999

IUPAC3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one
SMILESCOCOCC[C@@H](C)CC1=CC(=O)C1
InChIInChI=1S/C11H18O3/c1-9(3-4-14-8-13-2)5-10-6-11(12)7-10/h6,9H,3-5,7-8H2,1-2H3/t9-/m1/s1
InChIKeyQXRCOIGCAPWGMM-SECBINFHSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds7

About 3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one

3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one (PubChem CID 100947999) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one
PubChem CID100947999
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one
SMILESCOCOCC[C@@H](C)CC1=CC(=O)C1
InChIInChI=1S/C11H18O3/c1-9(3-4-14-8-13-2)5-10-6-11(12)7-10/h6,9H,3-5,7-8H2,1-2H3/t9-/m1/s1
InChIKeyQXRCOIGCAPWGMM-SECBINFHSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one?
The IUPAC name of 3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one (CID 100947999) is 3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one.
What is the SMILES notation for 3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one?
The canonical SMILES for 3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one is COCOCC[C@@H](C)CC1=CC(=O)C1.
What is the InChIKey of 3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one?
The InChIKey is QXRCOIGCAPWGMM-SECBINFHSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(3-4-14-8-13-2)5-10-6-11(12)7-10/h6,9H,3-5,7-8H2,1-2H3/t9-/m1/s1.
What are the key properties of 3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one?
3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(methoxymethoxy)-2-methylbutyl]cyclobut-2-en-1-one is sourced from PubChem (CID 100947999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).