ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one

C17H31NO2 — CID 143093513

IUPACethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one
SMILESC=C/C(C)=C\C/C(=C\C)COC.CC.O=C1CCCN1
InChIInChI=1S/C11H18O.C4H7NO.C2H6/c1-5-10(3)7-8-11(6-2)9-12-4;6-4-2-1-3-5-4;1-2/h5-7H,1,8-9H2,2-4H3;1-3H2,(H,5,6);1-2H3/b10-7-,11-6+;;
InChIKeyCHDXMBMMQHMHKF-MJADUSSXSA-N
MW281.44 g/mol
LogP4.02
Rot. Bonds5

About ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one

ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one (PubChem CID 143093513) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one.

Molecular Properties

Compound Nameethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one
PubChem CID143093513
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nameethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one
SMILESC=C/C(C)=C\C/C(=C\C)COC.CC.O=C1CCCN1
InChIInChI=1S/C11H18O.C4H7NO.C2H6/c1-5-10(3)7-8-11(6-2)9-12-4;6-4-2-1-3-5-4;1-2/h5-7H,1,8-9H2,2-4H3;1-3H2,(H,5,6);1-2H3/b10-7-,11-6+;;
InChIKeyCHDXMBMMQHMHKF-MJADUSSXSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)propanamide;(2E,3Z)-2-ethylidene-3-prop-2-enylideneoxolane
CID 142413028
ethane;(4Z,6E)-N-ethyl-6-(propan-2-yloxymethyl)nona-4,6-dienamide
CID 142894613
(Z)-6-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)hex-4-enamide
CID 153306745
6-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)hex-4-enamide
CID 157899553
(4Z,6E)-N-ethyl-6-(propan-2-yloxymethyl)nona-4,6-dienamide
CID 142894614

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one?
The IUPAC name of ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one (CID 143093513) is ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one.
What is the SMILES notation for ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one?
The canonical SMILES for ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one is C=C/C(C)=C\C/C(=C\C)COC.CC.O=C1CCCN1.
What is the InChIKey of ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one?
The InChIKey is CHDXMBMMQHMHKF-MJADUSSXSA-N. The full InChI is InChI=1S/C11H18O.C4H7NO.C2H6/c1-5-10(3)7-8-11(6-2)9-12-4;6-4-2-1-3-5-4;1-2/h5-7H,1,8-9H2,2-4H3;1-3H2,(H,5,6);1-2H3/b10-7-,11-6+;;.
What are the key properties of ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one?
ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one has a molecular weight of 281.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,6E)-6-(methoxymethyl)-3-methylocta-1,3,6-triene;pyrrolidin-2-one is sourced from PubChem (CID 143093513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).