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

C17H26O2 — CID 91009190

IUPAC4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate
SMILESC=C(C=CC1C(C)=CCCC1(C)C)OC(=O)CCC
InChIInChI=1S/C17H26O2/c1-6-8-16(18)19-14(3)10-11-15-13(2)9-7-12-17(15,4)5/h9-11,15H,3,6-8,12H2,1-2,4-5H3
InChIKeyGPSAJBUQQBQRRS-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.78
Rot. Bonds5

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

4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate (PubChem CID 91009190) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate
PubChem CID91009190
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate
SMILESC=C(C=CC1C(C)=CCCC1(C)C)OC(=O)CCC
InChIInChI=1S/C17H26O2/c1-6-8-16(18)19-14(3)10-11-15-13(2)9-7-12-17(15,4)5/h9-11,15H,3,6-8,12H2,1-2,4-5H3
InChIKeyGPSAJBUQQBQRRS-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 butanoate?
The IUPAC name of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate (CID 91009190) is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate?
The canonical SMILES for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate is C=C(C=CC1C(C)=CCCC1(C)C)OC(=O)CCC.
What is the InChIKey of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate?
The InChIKey is GPSAJBUQQBQRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-6-8-16(18)19-14(3)10-11-15-13(2)9-7-12-17(15,4)5/h9-11,15H,3,6-8,12H2,1-2,4-5H3.
What are the key properties of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate?
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl butanoate has a molecular weight of 262.39 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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 butanoate is sourced from PubChem (CID 91009190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).