1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate

C15H26O2 — CID 123362626

IUPAC1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate
SMILESCCCC1=CC(C(CC)OC(C)=O)CC(C)C1
InChIInChI=1S/C15H26O2/c1-5-7-13-8-11(3)9-14(10-13)15(6-2)17-12(4)16/h10-11,14-15H,5-9H2,1-4H3
InChIKeyMFZIOCFPRYIJHM-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.10
Rot. Bonds5

About 1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate

1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate (PubChem CID 123362626) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate.

Molecular Properties

Compound Name1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate
PubChem CID123362626
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate
SMILESCCCC1=CC(C(CC)OC(C)=O)CC(C)C1
InChIInChI=1S/C15H26O2/c1-5-7-13-8-11(3)9-14(10-13)15(6-2)17-12(4)16/h10-11,14-15H,5-9H2,1-4H3
InChIKeyMFZIOCFPRYIJHM-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate?
The IUPAC name of 1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate (CID 123362626) is 1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate.
What is the SMILES notation for 1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate?
The canonical SMILES for 1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate is CCCC1=CC(C(CC)OC(C)=O)CC(C)C1.
What is the InChIKey of 1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate?
The InChIKey is MFZIOCFPRYIJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-7-13-8-11(3)9-14(10-13)15(6-2)17-12(4)16/h10-11,14-15H,5-9H2,1-4H3.
What are the key properties of 1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate?
1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate has a molecular weight of 238.37 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3-propylcyclohex-2-en-1-yl)propyl acetate is sourced from PubChem (CID 123362626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).