(E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid

C9H14O4 — CID 170989498

IUPAC(E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid
SMILESC/C=C(\C[C@@H](C)C(=O)O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-7(9(12)13-3)5-6(2)8(10)11/h4,6H,5H2,1-3H3,(H,10,11)/b7-4+/t6-/m1/s1
InChIKeyLKVFHXGKNJOTIV-LTYDNXFVSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds4

About (E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid

(E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid (PubChem CID 170989498) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid
PubChem CID170989498
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid
SMILESC/C=C(\C[C@@H](C)C(=O)O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-7(9(12)13-3)5-6(2)8(10)11/h4,6H,5H2,1-3H3,(H,10,11)/b7-4+/t6-/m1/s1
InChIKeyLKVFHXGKNJOTIV-LTYDNXFVSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
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,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid?
The IUPAC name of (E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid (CID 170989498) is (E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid.
What is the SMILES notation for (E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid?
The canonical SMILES for (E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid is C/C=C(\C[C@@H](C)C(=O)O)C(=O)OC.
What is the InChIKey of (E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid?
The InChIKey is LKVFHXGKNJOTIV-LTYDNXFVSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-7(9(12)13-3)5-6(2)8(10)11/h4,6H,5H2,1-3H3,(H,10,11)/b7-4+/t6-/m1/s1.
What are the key properties of (E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid?
(E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-4-methoxycarbonyl-2-methylhex-4-enoic acid is sourced from PubChem (CID 170989498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).