(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane

C25H48O4 — CID 158289159

IUPAC(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
SMILESC.CCCCC[C@H]1OC(=O)[C@@H]1CCCC.CCCCC[C@H]1OC(=O)[C@H]1CCCC
InChIInChI=1S/2C12H22O2.CH4/c2*1-3-5-7-9-11-10(8-6-4-2)12(13)14-11;/h2*10-11H,3-9H2,1-2H3;1H4/t10-,11+;10-,11-;/m01./s1
InChIKeyGLDKNZHUKLUHLZ-ASOKOMSVSA-N
MW412.66 g/mol
LogP7.23
Rot. Bonds14

About (3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane

(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane (PubChem CID 158289159) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is (3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane.

Molecular Properties

Compound Name(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
PubChem CID158289159
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
SMILESC.CCCCC[C@H]1OC(=O)[C@@H]1CCCC.CCCCC[C@H]1OC(=O)[C@H]1CCCC
InChIInChI=1S/2C12H22O2.CH4/c2*1-3-5-7-9-11-10(8-6-4-2)12(13)14-11;/h2*10-11H,3-9H2,1-2H3;1H4/t10-,11+;10-,11-;/m01./s1
InChIKeyGLDKNZHUKLUHLZ-ASOKOMSVSA-N
XLogP7.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane?
The IUPAC name of (3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane (CID 158289159) is (3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane.
What is the SMILES notation for (3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane?
The canonical SMILES for (3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane is C.CCCCC[C@H]1OC(=O)[C@@H]1CCCC.CCCCC[C@H]1OC(=O)[C@H]1CCCC.
What is the InChIKey of (3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane?
The InChIKey is GLDKNZHUKLUHLZ-ASOKOMSVSA-N. The full InChI is InChI=1S/2C12H22O2.CH4/c2*1-3-5-7-9-11-10(8-6-4-2)12(13)14-11;/h2*10-11H,3-9H2,1-2H3;1H4/t10-,11+;10-,11-;/m01./s1.
What are the key properties of (3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane?
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane has a molecular weight of 412.66 g/mol, XLogP of 7.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane is sourced from PubChem (CID 158289159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).