2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate

C16H26O3 — CID 134176252

IUPAC2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate
SMILESC=C1C(CC(C)=O)CCC[C@H]1CC(=O)OCC(C)C
InChIInChI=1S/C16H26O3/c1-11(2)10-19-16(18)9-15-7-5-6-14(13(15)4)8-12(3)17/h11,14-15H,4-10H2,1-3H3/t14?,15-/m0/s1
InChIKeyWFRKYOGAVDNCAC-LOACHALJSA-N
MW266.38 g/mol
LogP3.53
Rot. Bonds6

About 2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate

2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate (PubChem CID 134176252) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate
PubChem CID134176252
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate
SMILESC=C1C(CC(C)=O)CCC[C@H]1CC(=O)OCC(C)C
InChIInChI=1S/C16H26O3/c1-11(2)10-19-16(18)9-15-7-5-6-14(13(15)4)8-12(3)17/h11,14-15H,4-10H2,1-3H3/t14?,15-/m0/s1
InChIKeyWFRKYOGAVDNCAC-LOACHALJSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate?
The IUPAC name of 2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate (CID 134176252) is 2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate?
The canonical SMILES for 2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate is C=C1C(CC(C)=O)CCC[C@H]1CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate?
The InChIKey is WFRKYOGAVDNCAC-LOACHALJSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(2)10-19-16(18)9-15-7-5-6-14(13(15)4)8-12(3)17/h11,14-15H,4-10H2,1-3H3/t14?,15-/m0/s1.
What are the key properties of 2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate?
2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate has a molecular weight of 266.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxopropyl)cyclohexyl]acetate is sourced from PubChem (CID 134176252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).