(5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate

C14H22O2 — CID 14491778

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate
SMILESC=C=CC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C14H22O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h6,10-13H,1,7-9H2,2-4H3
InChIKeyXFIKRCYOIWXLIT-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.33
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate

(5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate (PubChem CID 14491778) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate
PubChem CID14491778
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate
SMILESC=C=CC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C14H22O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h6,10-13H,1,7-9H2,2-4H3
InChIKeyXFIKRCYOIWXLIT-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.33
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 (5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate (CID 14491778) is (5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate is C=C=CC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate?
The InChIKey is XFIKRCYOIWXLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h6,10-13H,1,7-9H2,2-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate?
(5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate has a molecular weight of 222.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) buta-2,3-dienoate is sourced from PubChem (CID 14491778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).