methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate

C13H22O3 — CID 14482482

IUPACmethyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate
SMILESC=CC[C@@H]1[C@@H](CC(=O)OC)[C@H](O)CC1(C)C
InChIInChI=1S/C13H22O3/c1-5-6-10-9(7-12(15)16-4)11(14)8-13(10,2)3/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10-,11-/m1/s1
InChIKeyNUYITJNHOKXFDH-GMTAPVOTSA-N
MW226.32 g/mol
LogP2.15
Rot. Bonds4

About methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate

methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate (PubChem CID 14482482) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate
PubChem CID14482482
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate
SMILESC=CC[C@@H]1[C@@H](CC(=O)OC)[C@H](O)CC1(C)C
InChIInChI=1S/C13H22O3/c1-5-6-10-9(7-12(15)16-4)11(14)8-13(10,2)3/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10-,11-/m1/s1
InChIKeyNUYITJNHOKXFDH-GMTAPVOTSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate with MolForge

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Related Compounds

(1S,4S,5S,10R)-10-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155556588
methyl (1R,2S,3R,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 131177950
(2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enoic acid
CID 444638
(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 14482484
methyl (1S,2R,3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 45098915
methyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011737
methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(penta-3,4-dien-1-yl)-3-vinylcyclopentane-1-carboxylate
CID 129011744
isopropyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011745
CID 178270087
CID 178270087
methyl 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 10399397
Methyl 2-[5,6-bis(hydroxymethyl)-5,6-dimethyl-7-bicyclo[2.2.1]hept-2-enyl]acetate
CID 11708639
3-Hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid
CID 14134000

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate (CID 14482482) is methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate is C=CC[C@@H]1[C@@H](CC(=O)OC)[C@H](O)CC1(C)C.
What is the InChIKey of methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate?
The InChIKey is NUYITJNHOKXFDH-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-10-9(7-12(15)16-4)11(14)8-13(10,2)3/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10-,11-/m1/s1.
What are the key properties of methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate?
methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate has a molecular weight of 226.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate is sourced from PubChem (CID 14482482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).