(3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene

C12H21ClO2 — CID 15343852

IUPAC(3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene
SMILESCOCOC(C)(C)[C@H]1CCC(C)=C1CCl
InChIInChI=1S/C12H21ClO2/c1-9-5-6-11(10(9)7-13)12(2,3)15-8-14-4/h11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyDETPWRFGRBWVLP-NSHDSACASA-N
MW232.75 g/mol
LogP3.35
Rot. Bonds5

About (3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene

(3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene (PubChem CID 15343852) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is (3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene.

Molecular Properties

Compound Name(3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene
PubChem CID15343852
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name(3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene
SMILESCOCOC(C)(C)[C@H]1CCC(C)=C1CCl
InChIInChI=1S/C12H21ClO2/c1-9-5-6-11(10(9)7-13)12(2,3)15-8-14-4/h11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyDETPWRFGRBWVLP-NSHDSACASA-N
XLogP3.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol
CID 101150011
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
3-chloro-2-ethyl-1-methylcyclohexene
CID 146174789
[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate
CID 5166410
1-(chloromethyl)-2-methylcyclopentene
CID 55301921
1,3-dimethyl-2-propylcyclopentene
CID 143544281
2-(3-chloro-2-cyclopropyl-2-methylpropyl)-1-methoxy-4-methylbenzene
CID 83151729
[(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate
CID 131751660
5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
CID 10514984
[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate
CID 12022018
1-amino-2-cyclopropyl-3-methoxypropan-2-ol
CID 64813573
2-(methoxymethoxymethyl)cyclopentane-1,3-dione
CID 23560436

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene?
The IUPAC name of (3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene (CID 15343852) is (3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene.
What is the SMILES notation for (3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene?
The canonical SMILES for (3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene is COCOC(C)(C)[C@H]1CCC(C)=C1CCl.
What is the InChIKey of (3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene?
The InChIKey is DETPWRFGRBWVLP-NSHDSACASA-N. The full InChI is InChI=1S/C12H21ClO2/c1-9-5-6-11(10(9)7-13)12(2,3)15-8-14-4/h11H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene?
(3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene has a molecular weight of 232.75 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(chloromethyl)-3-[2-(methoxymethoxy)propan-2-yl]-1-methylcyclopentene is sourced from PubChem (CID 15343852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).