trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane

C21H36O2 — CID 101436402

IUPACtrans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane
SMILESCCCCC#C/C=C\C[C@@H]1CC(COC)(COC)C[C@H]1CCC
InChIInChI=1S/C21H36O2/c1-5-7-8-9-10-11-12-14-20-16-21(17-22-3,18-23-4)15-19(20)13-6-2/h11-12,19-20H,5-8,13-18H2,1-4H3/b12-11-/t19-,20-/m1/s1
InChIKeyREKHJSFPHZENLY-CVLRPEOSSA-N
MW320.52 g/mol
LogP5.23
Rot. Bonds10

About trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane

trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane (PubChem CID 101436402) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane.

Molecular Properties

Compound Nametrans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane
PubChem CID101436402
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Nametrans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane
SMILESCCCCC#C/C=C\C[C@@H]1CC(COC)(COC)C[C@H]1CCC
InChIInChI=1S/C21H36O2/c1-5-7-8-9-10-11-12-14-20-16-21(17-22-3,18-23-4)15-19(20)13-6-2/h11-12,19-20H,5-8,13-18H2,1-4H3/b12-11-/t19-,20-/m1/s1
InChIKeyREKHJSFPHZENLY-CVLRPEOSSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane 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

5,5-Bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 15360342
5-[1-Methoxy-2-(methoxymethyl)-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene
CID 19985402
1,2-dimethyl-5-[4-[(Z)-2-methylhex-4-enoxy]hexyl]-1-propylcyclopentane
CID 129162759
5,5-Bis(prop-1-enoxymethyl)-6-propylbicyclo[2.2.1]hept-2-ene
CID 139896231
6-Methyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 139896238
6-Ethyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 139896247
6-Cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 139896270
3-[5-(2,2,3-Trimethylcyclopentyl)pent-3-enyl]oxane
CID 141133570
(1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 10773783
[(Z)-1-[(1S,2R)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]non-2-en-2-yl]-trimethylsilane
CID 11417326
3-[1-Methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene
CID 101031944
(1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene
CID 101436405

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane?
The IUPAC name of trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane (CID 101436402) is trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane.
What is the SMILES notation for trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane?
The canonical SMILES for trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane is CCCCC#C/C=C\C[C@@H]1CC(COC)(COC)C[C@H]1CCC.
What is the InChIKey of trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane?
The InChIKey is REKHJSFPHZENLY-CVLRPEOSSA-N. The full InChI is InChI=1S/C21H36O2/c1-5-7-8-9-10-11-12-14-20-16-21(17-22-3,18-23-4)15-19(20)13-6-2/h11-12,19-20H,5-8,13-18H2,1-4H3/b12-11-/t19-,20-/m1/s1.
What are the key properties of trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane?
trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane has a molecular weight of 320.52 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-1,1-bis(methoxymethyl)-3-[(Z)-non-2-en-4-ynyl]-4-propylcyclopentane is sourced from PubChem (CID 101436402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).