(3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one

C14H25NO2 — CID 135229679

IUPAC(3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one
SMILESCCCCCCCCN/C=C1/CC(C)OC1=O
InChIInChI=1S/C14H25NO2/c1-3-4-5-6-7-8-9-15-11-13-10-12(2)17-14(13)16/h11-12,15H,3-10H2,1-2H3/b13-11-
InChIKeyMVVBNDKHHPZEGV-QBFSEMIESA-N
MW239.36 g/mol
LogP3.16
Rot. Bonds8

About (3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one

(3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one (PubChem CID 135229679) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one
PubChem CID135229679
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one
SMILESCCCCCCCCN/C=C1/CC(C)OC1=O
InChIInChI=1S/C14H25NO2/c1-3-4-5-6-7-8-9-15-11-13-10-12(2)17-14(13)16/h11-12,15H,3-10H2,1-2H3/b13-11-
InChIKeyMVVBNDKHHPZEGV-QBFSEMIESA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-ethylidene-5-methyloxolan-2-one;nonane
CID 143453899
(3Z,5R)-3-decylidene-5-methyloxolan-2-one
CID 124636115
(3Z,5S)-3-hexylidene-5-methyloxolan-2-one
CID 58599698
heptane;5-methyl-3-methylideneoxolan-2-one
CID 143320585
(3E)-5-methyl-3-propylideneoxolan-2-one
CID 10820611
3-butylidene-5-methyloxolan-2-one;3-ethylidene-5-methyloxolan-2-one
CID 160933058
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
4-dodecyloxetan-2-one
CID 90110174
N-tetracosylformamide
CID 54077607
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
N-pentacosylformamide
CID 88723962
4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one
CID 13058489

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one?
The IUPAC name of (3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one (CID 135229679) is (3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one?
The canonical SMILES for (3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one is CCCCCCCCN/C=C1/CC(C)OC1=O.
What is the InChIKey of (3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one?
The InChIKey is MVVBNDKHHPZEGV-QBFSEMIESA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-4-5-6-7-8-9-15-11-13-10-12(2)17-14(13)16/h11-12,15H,3-10H2,1-2H3/b13-11-.
What are the key properties of (3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one?
(3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one has a molecular weight of 239.36 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one is sourced from PubChem (CID 135229679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).