(3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one

C17H27NO2 — CID 142986757

IUPAC(3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one
SMILESC/C=C(\C=C(C)/C=C/C)CC(=O)N1CCC[C@@H]1COC
InChIInChI=1S/C17H27NO2/c1-5-8-14(3)11-15(6-2)12-17(19)18-10-7-9-16(18)13-20-4/h5-6,8,11,16H,7,9-10,12-13H2,1-4H3/b8-5+,14-11-,15-6+/t16-/m1/s1
InChIKeyXDQIMFXCXCLZIK-UPTHFMTBSA-N
MW277.41 g/mol
LogP3.48
Rot. Bonds6

About (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one

(3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one (PubChem CID 142986757) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one.

Molecular Properties

Compound Name(3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one
PubChem CID142986757
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one
SMILESC/C=C(\C=C(C)/C=C/C)CC(=O)N1CCC[C@@H]1COC
InChIInChI=1S/C17H27NO2/c1-5-8-14(3)11-15(6-2)12-17(19)18-10-7-9-16(18)13-20-4/h5-6,8,11,16H,7,9-10,12-13H2,1-4H3/b8-5+,14-11-,15-6+/t16-/m1/s1
InChIKeyXDQIMFXCXCLZIK-UPTHFMTBSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(methylamino)propan-1-one
CID 70853461
methyl N-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70317930
ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
CID 178050094
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
1-[2-(methoxymethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 83624640
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
4-[(2S)-2-(methoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129359557
2-azido-1-[2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 121201498
1-[2-(methoxymethyl)azetidin-1-yl]ethanone
CID 176625607
CID 166480351
CID 166480351

Frequently Asked Questions

What is the IUPAC name of (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one?
The IUPAC name of (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one (CID 142986757) is (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one.
What is the SMILES notation for (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one?
The canonical SMILES for (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one is C/C=C(\C=C(C)/C=C/C)CC(=O)N1CCC[C@@H]1COC.
What is the InChIKey of (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one?
The InChIKey is XDQIMFXCXCLZIK-UPTHFMTBSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-8-14(3)11-15(6-2)12-17(19)18-10-7-9-16(18)13-20-4/h5-6,8,11,16H,7,9-10,12-13H2,1-4H3/b8-5+,14-11-,15-6+/t16-/m1/s1.
What are the key properties of (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one?
(3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one has a molecular weight of 277.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z,6E)-3-ethylidene-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylocta-4,6-dien-1-one is sourced from PubChem (CID 142986757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).