ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol

C16H27NO — CID 145395497

IUPACethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol
SMILESC=C/C=C\C(=C/C)CN1CC(O)CC1C=C.CC
InChIInChI=1S/C14H21NO.C2H6/c1-4-7-8-12(5-2)10-15-11-14(16)9-13(15)6-3;1-2/h4-8,13-14,16H,1,3,9-11H2,2H3;1-2H3/b8-7-,12-5+;
InChIKeyXYGDWLZSWMCURL-DKCTYITESA-N
MW249.40 g/mol
LogP3.32
Rot. Bonds5

About ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol

ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol (PubChem CID 145395497) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol.

Molecular Properties

Compound Nameethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol
PubChem CID145395497
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Nameethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol
SMILESC=C/C=C\C(=C/C)CN1CC(O)CC1C=C.CC
InChIInChI=1S/C14H21NO.C2H6/c1-4-7-8-12(5-2)10-15-11-14(16)9-13(15)6-3;1-2/h4-8,13-14,16H,1,3,9-11H2,2H3;1-2H3/b8-7-,12-5+;
InChIKeyXYGDWLZSWMCURL-DKCTYITESA-N
XLogP3.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.32
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

7-Methyl-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-ol
CID 247727
(1R,8R)-7-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
CID 15346845
1-Methyl-5-prop-1-enylpyrrolidin-3-ol
CID 59936382
(3R)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidin-3-ol
CID 68025517
(1R)-7-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
CID 70497518
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrrolidin-3-ol
CID 77395022
1-[1-(6-Hydroxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidin-3-ol
CID 89688708
1-(4,6,7-Trimethylcyclohepta-2,4-dien-1-yl)pyrrolidin-3-ol
CID 90701548
1-Cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylpropan-1-ol
CID 118056216
1-(2,6-Dimethylhepta-2,4-dienyl)pyrrolidin-3-ol
CID 123870066
(2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol
CID 126557230
(3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol
CID 129171629

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol?
The IUPAC name of ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol (CID 145395497) is ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol.
What is the SMILES notation for ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol?
The canonical SMILES for ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol is C=C/C=C\C(=C/C)CN1CC(O)CC1C=C.CC.
What is the InChIKey of ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol?
The InChIKey is XYGDWLZSWMCURL-DKCTYITESA-N. The full InChI is InChI=1S/C14H21NO.C2H6/c1-4-7-8-12(5-2)10-15-11-14(16)9-13(15)6-3;1-2/h4-8,13-14,16H,1,3,9-11H2,2H3;1-2H3/b8-7-,12-5+;.
What are the key properties of ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol?
ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol has a molecular weight of 249.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol is sourced from PubChem (CID 145395497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).