ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate

C13H22O2 — CID 68576019

IUPACethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate
SMILESCCOC(=O)/C(C)=C1/CCCC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-5-15-12(14)10(2)11-7-6-8-13(3,4)9-11/h5-9H2,1-4H3/b11-10-
InChIKeyPSSKAIMYKSRYIQ-KHPPLWFESA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds2

About ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate

ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate (PubChem CID 68576019) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate
PubChem CID68576019
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate
SMILESCCOC(=O)/C(C)=C1/CCCC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-5-15-12(14)10(2)11-7-6-8-13(3,4)9-11/h5-9H2,1-4H3/b11-10-
InChIKeyPSSKAIMYKSRYIQ-KHPPLWFESA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
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 ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate?
The IUPAC name of ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate (CID 68576019) is ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate.
What is the SMILES notation for ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate?
The canonical SMILES for ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate is CCOC(=O)/C(C)=C1/CCCC(C)(C)C1.
What is the InChIKey of ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate?
The InChIKey is PSSKAIMYKSRYIQ-KHPPLWFESA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-12(14)10(2)11-7-6-8-13(3,4)9-11/h5-9H2,1-4H3/b11-10-.
What are the key properties of ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate?
ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3,3-dimethylcyclohexylidene)propanoate is sourced from PubChem (CID 68576019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).