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

C15H21ClO2 — CID 90734680

IUPAC4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate
SMILESC=C(C=CC1C(C)=CCCC1(C)C)OC(=O)CCl
InChIInChI=1S/C15H21ClO2/c1-11-6-5-9-15(3,4)13(11)8-7-12(2)18-14(17)10-16/h6-8,13H,2,5,9-10H2,1,3-4H3
InChIKeyAKHFQZQYYLXDGP-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.22
Rot. Bonds4

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

4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate (PubChem CID 90734680) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate
PubChem CID90734680
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate
SMILESC=C(C=CC1C(C)=CCCC1(C)C)OC(=O)CCl
InChIInChI=1S/C15H21ClO2/c1-11-6-5-9-15(3,4)13(11)8-7-12(2)18-14(17)10-16/h6-8,13H,2,5,9-10H2,1,3-4H3
InChIKeyAKHFQZQYYLXDGP-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chloroacetate?
The IUPAC name of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate (CID 90734680) is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate?
The canonical SMILES for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate is C=C(C=CC1C(C)=CCCC1(C)C)OC(=O)CCl.
What is the InChIKey of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate?
The InChIKey is AKHFQZQYYLXDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-11-6-5-9-15(3,4)13(11)8-7-12(2)18-14(17)10-16/h6-8,13H,2,5,9-10H2,1,3-4H3.
What are the key properties of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate?
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate has a molecular weight of 268.78 g/mol, XLogP of 4.22, 4 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 2-chloroacetate is sourced from PubChem (CID 90734680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).