6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one

C31H58N2O5 — CID 158031281

IUPAC6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one
SMILESCCCCCCCC1CCCC(=O)O1.CCCCCCCCN1CCCC1=O.O=C1CCCN1CCCO
InChIInChI=1S/C12H23NO.C12H22O2.C7H13NO2/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14;1-2-3-4-5-6-8-11-9-7-10-12(13)14-11;9-6-2-5-8-4-1-3-7(8)10/h2-11H2,1H3;11H,2-10H2,1H3;9H,1-6H2
InChIKeyFHEXROYEDGMCKN-UHFFFAOYSA-N
MW538.81 g/mol
LogP6.40
Rot. Bonds16

About 6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one

6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one (PubChem CID 158031281) has the molecular formula C31H58N2O5 and a molecular weight of 538.81 g/mol. Its IUPAC name is 6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one.

Molecular Properties

Compound Name6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one
PubChem CID158031281
Molecular FormulaC31H58N2O5
Molecular Weight538.81 g/mol
Exact Mass538.43
IUPAC Name6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one
SMILESCCCCCCCC1CCCC(=O)O1.CCCCCCCCN1CCCC1=O.O=C1CCCN1CCCO
InChIInChI=1S/C12H23NO.C12H22O2.C7H13NO2/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14;1-2-3-4-5-6-8-11-9-7-10-12(13)14-11;9-6-2-5-8-4-1-3-7(8)10/h2-11H2,1H3;11H,2-10H2,1H3;9H,1-6H2
InChIKeyFHEXROYEDGMCKN-UHFFFAOYSA-N
XLogP6.40
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one?
The IUPAC name of 6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one (CID 158031281) is 6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one.
What is the SMILES notation for 6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one?
The canonical SMILES for 6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one is CCCCCCCC1CCCC(=O)O1.CCCCCCCCN1CCCC1=O.O=C1CCCN1CCCO.
What is the InChIKey of 6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one?
The InChIKey is FHEXROYEDGMCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO.C12H22O2.C7H13NO2/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14;1-2-3-4-5-6-8-11-9-7-10-12(13)14-11;9-6-2-5-8-4-1-3-7(8)10/h2-11H2,1H3;11H,2-10H2,1H3;9H,1-6H2.
What are the key properties of 6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one?
6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one has a molecular weight of 538.81 g/mol, XLogP of 6.40, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one is sourced from PubChem (CID 158031281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).