1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone

C12H23O4P — CID 22768689

IUPAC1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone
SMILESCCCCC1CC(C(=O)CP(=O)(OC)OC)C1
InChIInChI=1S/C12H23O4P/c1-4-5-6-10-7-11(8-10)12(13)9-17(14,15-2)16-3/h10-11H,4-9H2,1-3H3
InChIKeySMOVFARGRVZXDT-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.26
Rot. Bonds8

About 1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone

1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone (PubChem CID 22768689) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is 1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone.

Molecular Properties

Compound Name1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone
PubChem CID22768689
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone
SMILESCCCCC1CC(C(=O)CP(=O)(OC)OC)C1
InChIInChI=1S/C12H23O4P/c1-4-5-6-10-7-11(8-10)12(13)9-17(14,15-2)16-3/h10-11H,4-9H2,1-3H3
InChIKeySMOVFARGRVZXDT-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone?
The IUPAC name of 1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone (CID 22768689) is 1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone.
What is the SMILES notation for 1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone?
The canonical SMILES for 1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone is CCCCC1CC(C(=O)CP(=O)(OC)OC)C1.
What is the InChIKey of 1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone?
The InChIKey is SMOVFARGRVZXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O4P/c1-4-5-6-10-7-11(8-10)12(13)9-17(14,15-2)16-3/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone?
1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone has a molecular weight of 262.29 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone is sourced from PubChem (CID 22768689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).