(2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid

C10H14O3 — CID 82254108

IUPAC(2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid
SMILESCCOC1=C/C(=C/C(=O)O)CCC1
InChIInChI=1S/C10H14O3/c1-2-13-9-5-3-4-8(6-9)7-10(11)12/h6-7H,2-5H2,1H3,(H,11,12)/b8-7+
InChIKeyNCBIIKAVSWHLRZ-BQYQJAHWSA-N
MW182.22 g/mol
LogP2.10
Rot. Bonds3

About (2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid

(2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid (PubChem CID 82254108) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid
PubChem CID82254108
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid
SMILESCCOC1=C/C(=C/C(=O)O)CCC1
InChIInChI=1S/C10H14O3/c1-2-13-9-5-3-4-8(6-9)7-10(11)12/h6-7H,2-5H2,1H3,(H,11,12)/b8-7+
InChIKeyNCBIIKAVSWHLRZ-BQYQJAHWSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid?
The IUPAC name of (2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid (CID 82254108) is (2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid is CCOC1=C/C(=C/C(=O)O)CCC1.
What is the InChIKey of (2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid?
The InChIKey is NCBIIKAVSWHLRZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-13-9-5-3-4-8(6-9)7-10(11)12/h6-7H,2-5H2,1H3,(H,11,12)/b8-7+.
What are the key properties of (2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid?
(2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid has a molecular weight of 182.22 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)acetic acid is sourced from PubChem (CID 82254108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).