methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate

C15H24O3 — CID 146166187

IUPACmethyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate
SMILESCOC(=O)[C@@H](C(CC=O)C(C)C)[C@@H]1CCC=C1C
InChIInChI=1S/C15H24O3/c1-10(2)12(8-9-16)14(15(17)18-4)13-7-5-6-11(13)3/h6,9-10,12-14H,5,7-8H2,1-4H3/t12?,13-,14+/m1/s1
InChIKeyNGUOFVLLVITCKV-IUZLNWEFSA-N
MW252.35 g/mol
LogP2.99
Rot. Bonds6

About methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate

methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate (PubChem CID 146166187) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate
PubChem CID146166187
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate
SMILESCOC(=O)[C@@H](C(CC=O)C(C)C)[C@@H]1CCC=C1C
InChIInChI=1S/C15H24O3/c1-10(2)12(8-9-16)14(15(17)18-4)13-7-5-6-11(13)3/h6,9-10,12-14H,5,7-8H2,1-4H3/t12?,13-,14+/m1/s1
InChIKeyNGUOFVLLVITCKV-IUZLNWEFSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate
CID 24881638
ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate
CID 102407305
(2-Fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate
CID 165001222
Methyl 4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxylate
CID 13227155
Methyl 3-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxylate
CID 13227156
methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate
CID 24778100
Methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate
CID 85377687
Methyl 2-(2-formylcyclopent-2-en-1-yl)acetate
CID 101166722
ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate
CID 102407308
Ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate
CID 134949250
methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate
CID 134979459
methyl (1R,2R)-2,4-dimethylcyclohex-3-ene-1-carboxylate
CID 134980146

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate (CID 146166187) is methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate is COC(=O)[C@@H](C(CC=O)C(C)C)[C@@H]1CCC=C1C.
What is the InChIKey of methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate?
The InChIKey is NGUOFVLLVITCKV-IUZLNWEFSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)12(8-9-16)14(15(17)18-4)13-7-5-6-11(13)3/h6,9-10,12-14H,5,7-8H2,1-4H3/t12?,13-,14+/m1/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate?
methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate has a molecular weight of 252.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(1S)-2-methylcyclopent-2-en-1-yl]-3-(2-oxoethyl)pentanoate is sourced from PubChem (CID 146166187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).