methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate

C17H30O3 — CID 129011750

IUPACmethyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(CCC=C(C)C)CC[C@H](C(C)C)[C@@]1(C)O
InChIInChI=1S/C17H30O3/c1-12(2)8-7-10-17(15(18)20-6)11-9-14(13(3)4)16(17,5)19/h8,13-14,19H,7,9-11H2,1-6H3/t14-,16-,17-/m1/s1
InChIKeyZVPPHHIMBMWPKA-DJIMGWMZSA-N
MW282.42 g/mol
LogP3.71
Rot. Bonds5

About methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate

methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate (PubChem CID 129011750) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate
PubChem CID129011750
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namemethyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(CCC=C(C)C)CC[C@H](C(C)C)[C@@]1(C)O
InChIInChI=1S/C17H30O3/c1-12(2)8-7-10-17(15(18)20-6)11-9-14(13(3)4)16(17,5)19/h8,13-14,19H,7,9-11H2,1-6H3/t14-,16-,17-/m1/s1
InChIKeyZVPPHHIMBMWPKA-DJIMGWMZSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate (CID 129011750) is methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate is COC(=O)[C@@]1(CCC=C(C)C)CC[C@H](C(C)C)[C@@]1(C)O.
What is the InChIKey of methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate?
The InChIKey is ZVPPHHIMBMWPKA-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H30O3/c1-12(2)8-7-10-17(15(18)20-6)11-9-14(13(3)4)16(17,5)19/h8,13-14,19H,7,9-11H2,1-6H3/t14-,16-,17-/m1/s1.
What are the key properties of methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate?
methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate has a molecular weight of 282.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(4-methylpent-3-enyl)-3-propan-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 129011750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).