1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate

C13H20O2 — CID 23347550

IUPAC1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate
SMILESC=CCC(OC(C)=O)C1CC=C(C)CC1
InChIInChI=1S/C13H20O2/c1-4-5-13(15-11(3)14)12-8-6-10(2)7-9-12/h4,6,12-13H,1,5,7-9H2,2-3H3
InChIKeyZZZSRCBREQDGFT-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds4

About 1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate

1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate (PubChem CID 23347550) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate.

Molecular Properties

Compound Name1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate
PubChem CID23347550
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate
SMILESC=CCC(OC(C)=O)C1CC=C(C)CC1
InChIInChI=1S/C13H20O2/c1-4-5-13(15-11(3)14)12-8-6-10(2)7-9-12/h4,6,12-13H,1,5,7-9H2,2-3H3
InChIKeyZZZSRCBREQDGFT-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
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-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate?
The IUPAC name of 1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate (CID 23347550) is 1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate.
What is the SMILES notation for 1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate?
The canonical SMILES for 1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate is C=CCC(OC(C)=O)C1CC=C(C)CC1.
What is the InChIKey of 1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate?
The InChIKey is ZZZSRCBREQDGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-13(15-11(3)14)12-8-6-10(2)7-9-12/h4,6,12-13H,1,5,7-9H2,2-3H3.
What are the key properties of 1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate?
1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate is sourced from PubChem (CID 23347550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).