cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate

C19H28O3 — CID 91533901

IUPACcyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate
SMILESC=CC(C)(C(C)C)C(CC(=O)OCC1=CC=CCC1)C(C)=O
InChIInChI=1S/C19H28O3/c1-6-19(5,14(2)3)17(15(4)20)12-18(21)22-13-16-10-8-7-9-11-16/h6-8,10,14,17H,1,9,11-13H2,2-5H3
InChIKeyHIWBFKQXDQHWLB-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.25
Rot. Bonds8

About cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate

cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate (PubChem CID 91533901) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate
PubChem CID91533901
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namecyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate
SMILESC=CC(C)(C(C)C)C(CC(=O)OCC1=CC=CCC1)C(C)=O
InChIInChI=1S/C19H28O3/c1-6-19(5,14(2)3)17(15(4)20)12-18(21)22-13-16-10-8-7-9-11-16/h6-8,10,14,17H,1,9,11-13H2,2-5H3
InChIKeyHIWBFKQXDQHWLB-UHFFFAOYSA-N
XLogP4.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate?
The IUPAC name of cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate (CID 91533901) is cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate.
What is the SMILES notation for cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate?
The canonical SMILES for cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate is C=CC(C)(C(C)C)C(CC(=O)OCC1=CC=CCC1)C(C)=O.
What is the InChIKey of cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate?
The InChIKey is HIWBFKQXDQHWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-6-19(5,14(2)3)17(15(4)20)12-18(21)22-13-16-10-8-7-9-11-16/h6-8,10,14,17H,1,9,11-13H2,2-5H3.
What are the key properties of cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate?
cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate has a molecular weight of 304.43 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-ylmethyl 3-acetyl-4-methyl-4-propan-2-ylhex-5-enoate is sourced from PubChem (CID 91533901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).