methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate

C10H14O2 — CID 639206

IUPACmethyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
SMILESC=C1CC[C@H](C(=O)OC)C12CC2
InChIInChI=1S/C10H14O2/c1-7-3-4-8(9(11)12-2)10(7)5-6-10/h8H,1,3-6H2,2H3/t8-/m1/s1
InChIKeyNSFUJLJJUHKIFU-MRVPVSSYSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds1

About methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate

methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate (PubChem CID 639206) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
PubChem CID639206
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
SMILESC=C1CC[C@H](C(=O)OC)C12CC2
InChIInChI=1S/C10H14O2/c1-7-3-4-8(9(11)12-2)10(7)5-6-10/h8H,1,3-6H2,2H3/t8-/m1/s1
InChIKeyNSFUJLJJUHKIFU-MRVPVSSYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate?
The IUPAC name of methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate (CID 639206) is methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate.
What is the SMILES notation for methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate?
The canonical SMILES for methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate is C=C1CC[C@H](C(=O)OC)C12CC2.
What is the InChIKey of methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate?
The InChIKey is NSFUJLJJUHKIFU-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-3-4-8(9(11)12-2)10(7)5-6-10/h8H,1,3-6H2,2H3/t8-/m1/s1.
What are the key properties of methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate?
methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate is sourced from PubChem (CID 639206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).