[(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+)

C11H12O3Rh — CID 134966673

IUPAC[(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+)
SMILES[H]/[C-]=C(/C=C\[C@@H]1COC/C1=[C-]\[H])OC(C)=O.[Rh+2]
InChIInChI=1S/C11H12O3.Rh/c1-8-6-13-7-11(8)5-4-9(2)14-10(3)12;/h1-2,4-5,11H,6-7H2,3H3;/q-2;+2/b5-4-;/t11-;/m1./s1
InChIKeyDXWUGKKNOBQDFL-WVAUSALQSA-N
MW295.12 g/mol
LogP1.43
Rot. Bonds3

About [(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+)

[(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+) (PubChem CID 134966673) has the molecular formula C11H12O3Rh and a molecular weight of 295.12 g/mol. Its IUPAC name is [(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+).

Molecular Properties

Compound Name[(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+)
PubChem CID134966673
Molecular FormulaC11H12O3Rh
Molecular Weight295.12 g/mol
Exact Mass294.98
IUPAC Name[(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+)
SMILES[H]/[C-]=C(/C=C\[C@@H]1COC/C1=[C-]\[H])OC(C)=O.[Rh+2]
InChIInChI=1S/C11H12O3.Rh/c1-8-6-13-7-11(8)5-4-9(2)14-10(3)12;/h1-2,4-5,11H,6-7H2,3H3;/q-2;+2/b5-4-;/t11-;/m1./s1
InChIKeyDXWUGKKNOBQDFL-WVAUSALQSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate
CID 102129899
methyl (2Z)-2-[(4R)-4-ethenyloxolan-3-ylidene]acetate
CID 132530436
[(E)-2-[(4Z)-4-ethylideneoxolan-3-yl]ethenyl] acetate
CID 135056942
methyl (2Z)-2-(4-ethenyloxolan-3-ylidene)acetate
CID 13975085
Methyl 2-(4-ethenyloxolan-3-ylidene)acetate
CID 72725815
(4-Methylcyclohexa-1,5-dien-1-yl)methyl acetate
CID 117634141
[2-(Methoxymethyl)cyclopenta-1,3-dien-1-yl]methyl acetate
CID 141047905
(3-Methylcyclohexa-1,5-dien-1-yl)methyl acetate
CID 143144669
ethyl (Z,2E)-2-(2-methylideneoxolan-3-ylidene)pent-3-enoate
CID 166091383
3-[(E)-4-methylpent-1-enyl]-2H-furan-5-one
CID 166514118
3-[(Z)-4-methylpent-1-enyl]-2H-furan-5-one
CID 166514120
[2-(Acetyloxymethyl)cyclopenta-1,3-dien-1-yl]methyl acetate
CID 174867972

Frequently Asked Questions

What is the IUPAC name of [(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+)?
The IUPAC name of [(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+) (CID 134966673) is [(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+).
What is the SMILES notation for [(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+)?
The canonical SMILES for [(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+) is [H]/[C-]=C(/C=C\[C@@H]1COC/C1=[C-]\[H])OC(C)=O.[Rh+2].
What is the InChIKey of [(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+)?
The InChIKey is DXWUGKKNOBQDFL-WVAUSALQSA-N. The full InChI is InChI=1S/C11H12O3.Rh/c1-8-6-13-7-11(8)5-4-9(2)14-10(3)12;/h1-2,4-5,11H,6-7H2,3H3;/q-2;+2/b5-4-;/t11-;/m1./s1.
What are the key properties of [(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+)?
[(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+) has a molecular weight of 295.12 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+) is sourced from PubChem (CID 134966673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).