(E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid

C11H16O4 — CID 6443457

IUPAC(E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid
SMILESCOC(=O)[C@H]1[C@H](/C=C(\C)C(=O)O)C1(C)C
InChIInChI=1S/C11H16O4/c1-6(9(12)13)5-7-8(10(14)15-4)11(7,2)3/h5,7-8H,1-4H3,(H,12,13)/b6-5+/t7-,8+/m0/s1
InChIKeyNGKIQHBONVFNIB-LXBADBFVSA-N
MW212.24 g/mol
LogP1.46
Rot. Bonds3

About (E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid

(E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid (PubChem CID 6443457) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid
PubChem CID6443457
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid
SMILESCOC(=O)[C@H]1[C@H](/C=C(\C)C(=O)O)C1(C)C
InChIInChI=1S/C11H16O4/c1-6(9(12)13)5-7-8(10(14)15-4)11(7,2)3/h5,7-8H,1-4H3,(H,12,13)/b6-5+/t7-,8+/m0/s1
InChIKeyNGKIQHBONVFNIB-LXBADBFVSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid (CID 6443457) is (E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid is COC(=O)[C@H]1[C@H](/C=C(\C)C(=O)O)C1(C)C.
What is the InChIKey of (E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid?
The InChIKey is NGKIQHBONVFNIB-LXBADBFVSA-N. The full InChI is InChI=1S/C11H16O4/c1-6(9(12)13)5-7-8(10(14)15-4)11(7,2)3/h5,7-8H,1-4H3,(H,12,13)/b6-5+/t7-,8+/m0/s1.
What are the key properties of (E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid?
(E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 6443457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).