methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate

C13H22O4 — CID 134931939

IUPACmethyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C(/C)O[C@H]1CCCCC[C@@H]1O
InChIInChI=1S/C13H22O4/c1-9(13(15)16-3)10(2)17-12-8-6-4-5-7-11(12)14/h11-12,14H,4-8H2,1-3H3/b10-9-/t11-,12-/m0/s1
InChIKeyXZYBCLSXIVBDSW-XJNROGLQSA-N
MW242.31 g/mol
LogP2.16
Rot. Bonds3

About methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate

methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate (PubChem CID 134931939) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate
PubChem CID134931939
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C(/C)O[C@H]1CCCCC[C@@H]1O
InChIInChI=1S/C13H22O4/c1-9(13(15)16-3)10(2)17-12-8-6-4-5-7-11(12)14/h11-12,14H,4-8H2,1-3H3/b10-9-/t11-,12-/m0/s1
InChIKeyXZYBCLSXIVBDSW-XJNROGLQSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate (CID 134931939) is methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate is COC(=O)/C(C)=C(/C)O[C@H]1CCCCC[C@@H]1O.
What is the InChIKey of methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate?
The InChIKey is XZYBCLSXIVBDSW-XJNROGLQSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(13(15)16-3)10(2)17-12-8-6-4-5-7-11(12)14/h11-12,14H,4-8H2,1-3H3/b10-9-/t11-,12-/m0/s1.
What are the key properties of methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate?
methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate is sourced from PubChem (CID 134931939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).