(2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid

C9H12O5 — CID 90175908

IUPAC(2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid
SMILESCO[C@@H]1C(C(=O)O)=CCCC1C(=O)O
InChIInChI=1S/C9H12O5/c1-14-7-5(8(10)11)3-2-4-6(7)9(12)13/h3,6-7H,2,4H2,1H3,(H,10,11)(H,12,13)/t6?,7-/m1/s1
InChIKeyPYTNPNNIXGWZOW-COBSHVIPSA-N
MW200.19 g/mol
LogP0.51
Rot. Bonds3

About (2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid

(2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid (PubChem CID 90175908) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid
PubChem CID90175908
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid
SMILESCO[C@@H]1C(C(=O)O)=CCCC1C(=O)O
InChIInChI=1S/C9H12O5/c1-14-7-5(8(10)11)3-2-4-6(7)9(12)13/h3,6-7H,2,4H2,1H3,(H,10,11)(H,12,13)/t6?,7-/m1/s1
InChIKeyPYTNPNNIXGWZOW-COBSHVIPSA-N
XLogP0.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid?
The IUPAC name of (2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid (CID 90175908) is (2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid.
What is the SMILES notation for (2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid?
The canonical SMILES for (2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid is CO[C@@H]1C(C(=O)O)=CCCC1C(=O)O.
What is the InChIKey of (2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid?
The InChIKey is PYTNPNNIXGWZOW-COBSHVIPSA-N. The full InChI is InChI=1S/C9H12O5/c1-14-7-5(8(10)11)3-2-4-6(7)9(12)13/h3,6-7H,2,4H2,1H3,(H,10,11)(H,12,13)/t6?,7-/m1/s1.
What are the key properties of (2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid?
(2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 90175908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).