(1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid

C10H14O3 — CID 42643550

IUPAC(1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC/C=C\C(=O)C1
InChIInChI=1S/C10H14O3/c1-10(9(12)13)6-4-2-3-5-8(11)7-10/h3,5H,2,4,6-7H2,1H3,(H,12,13)/b5-3-/t10-/m0/s1
InChIKeyMLEKBWYIOHYDNQ-ATPLWMGHSA-N
MW182.22 g/mol
LogP1.78
Rot. Bonds1

About (1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid

(1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid (PubChem CID 42643550) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid
PubChem CID42643550
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC/C=C\C(=O)C1
InChIInChI=1S/C10H14O3/c1-10(9(12)13)6-4-2-3-5-8(11)7-10/h3,5H,2,4,6-7H2,1H3,(H,12,13)/b5-3-/t10-/m0/s1
InChIKeyMLEKBWYIOHYDNQ-ATPLWMGHSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid?
The IUPAC name of (1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid (CID 42643550) is (1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid?
The canonical SMILES for (1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid is C[C@]1(C(=O)O)CCC/C=C\C(=O)C1.
What is the InChIKey of (1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid?
The InChIKey is MLEKBWYIOHYDNQ-ATPLWMGHSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(9(12)13)6-4-2-3-5-8(11)7-10/h3,5H,2,4,6-7H2,1H3,(H,12,13)/b5-3-/t10-/m0/s1.
What are the key properties of (1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid?
(1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid is sourced from PubChem (CID 42643550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).