(E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one

C18H31NO3 — CID 11449729

IUPAC(E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCCCCC[C@H]1OC(C)(C)O[C@H]1/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C18H31NO3/c1-4-5-7-10-15-16(22-18(2,3)21-15)11-12-17(20)19-13-8-6-9-14-19/h11-12,15-16H,4-10,13-14H2,1-3H3/b12-11+/t15-,16+/m1/s1
InChIKeyDOXPOYZMVYURGU-OEPMCUGXSA-N
MW309.45 g/mol
LogP3.66
Rot. Bonds6

About (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one

(E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 11449729) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID11449729
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCCCCC[C@H]1OC(C)(C)O[C@H]1/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C18H31NO3/c1-4-5-7-10-15-16(22-18(2,3)21-15)11-12-17(20)19-13-8-6-9-14-19/h11-12,15-16H,4-10,13-14H2,1-3H3/b12-11+/t15-,16+/m1/s1
InChIKeyDOXPOYZMVYURGU-OEPMCUGXSA-N
XLogP3.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
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'}

Analyze (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one with MolForge

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Related Compounds

ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71812938
(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 25170830
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
(E)-1-(azepan-1-yl)dec-2-en-1-one
CID 46935133
1-(azepan-1-yl)dec-2-en-1-one
CID 66769739
(E)-1-piperidin-1-yltridec-2-en-1-one
CID 102388697
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
butane;(E)-1-piperidin-1-ylbut-2-en-1-one
CID 142213243

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one (CID 11449729) is (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one is CCCCC[C@H]1OC(C)(C)O[C@H]1/C=C/C(=O)N1CCCCC1.
What is the InChIKey of (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is DOXPOYZMVYURGU-OEPMCUGXSA-N. The full InChI is InChI=1S/C18H31NO3/c1-4-5-7-10-15-16(22-18(2,3)21-15)11-12-17(20)19-13-8-6-9-14-19/h11-12,15-16H,4-10,13-14H2,1-3H3/b12-11+/t15-,16+/m1/s1.
What are the key properties of (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 309.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 11449729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).