trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate

C7H10O2 — CID 45116499

IUPACtrans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate
SMILESC=C1[C@@H](C(=O)OC)[C@@H]1C
InChIInChI=1S/C7H10O2/c1-4-5(2)6(4)7(8)9-3/h5-6H,1H2,2-3H3/t5-,6-/m1/s1
InChIKeyKVCRIONPDDXKFX-PHDIDXHHSA-N
MW126.16 g/mol
LogP0.98
Rot. Bonds1

About trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate (PubChem CID 45116499) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate
PubChem CID45116499
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Nametrans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate
SMILESC=C1[C@@H](C(=O)OC)[C@@H]1C
InChIInChI=1S/C7H10O2/c1-4-5(2)6(4)7(8)9-3/h5-6H,1H2,2-3H3/t5-,6-/m1/s1
InChIKeyKVCRIONPDDXKFX-PHDIDXHHSA-N
XLogP0.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.98
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 trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate (CID 45116499) is trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate is C=C1[C@@H](C(=O)OC)[C@@H]1C.
What is the InChIKey of trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate?
The InChIKey is KVCRIONPDDXKFX-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-5(2)6(4)7(8)9-3/h5-6H,1H2,2-3H3/t5-,6-/m1/s1.
What are the key properties of trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate has a molecular weight of 126.16 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylate is sourced from PubChem (CID 45116499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).