cyclopropylmethyl 3,4,4-trimethylpent-2-enoate

C12H20O2 — CID 123744189

IUPACcyclopropylmethyl 3,4,4-trimethylpent-2-enoate
SMILESCC(=CC(=O)OCC1CC1)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-9(12(2,3)4)7-11(13)14-8-10-5-6-10/h7,10H,5-6,8H2,1-4H3
InChIKeyAYEZGLJNODTRNM-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About cyclopropylmethyl 3,4,4-trimethylpent-2-enoate

cyclopropylmethyl 3,4,4-trimethylpent-2-enoate (PubChem CID 123744189) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is cyclopropylmethyl 3,4,4-trimethylpent-2-enoate.

Molecular Properties

Compound Namecyclopropylmethyl 3,4,4-trimethylpent-2-enoate
PubChem CID123744189
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namecyclopropylmethyl 3,4,4-trimethylpent-2-enoate
SMILESCC(=CC(=O)OCC1CC1)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-9(12(2,3)4)7-11(13)14-8-10-5-6-10/h7,10H,5-6,8H2,1-4H3
InChIKeyAYEZGLJNODTRNM-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
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 cyclopropylmethyl 3,4,4-trimethylpent-2-enoate?
The IUPAC name of cyclopropylmethyl 3,4,4-trimethylpent-2-enoate (CID 123744189) is cyclopropylmethyl 3,4,4-trimethylpent-2-enoate.
What is the SMILES notation for cyclopropylmethyl 3,4,4-trimethylpent-2-enoate?
The canonical SMILES for cyclopropylmethyl 3,4,4-trimethylpent-2-enoate is CC(=CC(=O)OCC1CC1)C(C)(C)C.
What is the InChIKey of cyclopropylmethyl 3,4,4-trimethylpent-2-enoate?
The InChIKey is AYEZGLJNODTRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(12(2,3)4)7-11(13)14-8-10-5-6-10/h7,10H,5-6,8H2,1-4H3.
What are the key properties of cyclopropylmethyl 3,4,4-trimethylpent-2-enoate?
cyclopropylmethyl 3,4,4-trimethylpent-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3,4,4-trimethylpent-2-enoate is sourced from PubChem (CID 123744189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).