(2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid

C17H22O3 — CID 5355273

IUPAC(2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid
SMILESCOCCC1(c2ccccc2)CCCC/C1=C/C(=O)O
InChIInChI=1S/C17H22O3/c1-20-12-11-17(14-7-3-2-4-8-14)10-6-5-9-15(17)13-16(18)19/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,19)/b15-13-
InChIKeyZXABWOSREAHNQF-SQFISAMPSA-N
MW274.36 g/mol
LogP3.55
Rot. Bonds5

About (2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid

(2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid (PubChem CID 5355273) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid
PubChem CID5355273
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid
SMILESCOCCC1(c2ccccc2)CCCC/C1=C/C(=O)O
InChIInChI=1S/C17H22O3/c1-20-12-11-17(14-7-3-2-4-8-14)10-6-5-9-15(17)13-16(18)19/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,19)/b15-13-
InChIKeyZXABWOSREAHNQF-SQFISAMPSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.55
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 (2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid?
The IUPAC name of (2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid (CID 5355273) is (2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid?
The canonical SMILES for (2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid is COCCC1(c2ccccc2)CCCC/C1=C/C(=O)O.
What is the InChIKey of (2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid?
The InChIKey is ZXABWOSREAHNQF-SQFISAMPSA-N. The full InChI is InChI=1S/C17H22O3/c1-20-12-11-17(14-7-3-2-4-8-14)10-6-5-9-15(17)13-16(18)19/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,19)/b15-13-.
What are the key properties of (2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid?
(2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid has a molecular weight of 274.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(2-methoxyethyl)-2-phenylcyclohexylidene]acetic acid is sourced from PubChem (CID 5355273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).