4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate

C16H24O3 — CID 91310029

IUPAC4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
SMILESC=C(C=CC1C(C)=CCCC1(C)C)OC(=O)COC
InChIInChI=1S/C16H24O3/c1-12-7-6-10-16(3,4)14(12)9-8-13(2)19-15(17)11-18-5/h7-9,14H,2,6,10-11H2,1,3-5H3
InChIKeyYRFSCIVBOZWBDL-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.63
Rot. Bonds5

About 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate

4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate (PubChem CID 91310029) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
PubChem CID91310029
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
SMILESC=C(C=CC1C(C)=CCCC1(C)C)OC(=O)COC
InChIInChI=1S/C16H24O3/c1-12-7-6-10-16(3,4)14(12)9-8-13(2)19-15(17)11-18-5/h7-9,14H,2,6,10-11H2,1,3-5H3
InChIKeyYRFSCIVBOZWBDL-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate?
The IUPAC name of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate (CID 91310029) is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate?
The canonical SMILES for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate is C=C(C=CC1C(C)=CCCC1(C)C)OC(=O)COC.
What is the InChIKey of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate?
The InChIKey is YRFSCIVBOZWBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12-7-6-10-16(3,4)14(12)9-8-13(2)19-15(17)11-18-5/h7-9,14H,2,6,10-11H2,1,3-5H3.
What are the key properties of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate?
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate has a molecular weight of 264.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate is sourced from PubChem (CID 91310029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).