propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate

C16H24O2 — CID 90326782

IUPACpropan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate
SMILESCC(C)=CCCC1=CCC=C(C(=O)OC(C)C)C1
InChIInChI=1S/C16H24O2/c1-12(2)7-5-8-14-9-6-10-15(11-14)16(17)18-13(3)4/h7,9-10,13H,5-6,8,11H2,1-4H3
InChIKeyLCRHUTVDFOXOSV-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.33
Rot. Bonds5

About propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate

propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate (PubChem CID 90326782) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate
PubChem CID90326782
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namepropan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate
SMILESCC(C)=CCCC1=CCC=C(C(=O)OC(C)C)C1
InChIInChI=1S/C16H24O2/c1-12(2)7-5-8-14-9-6-10-15(11-14)16(17)18-13(3)4/h7,9-10,13H,5-6,8,11H2,1-4H3
InChIKeyLCRHUTVDFOXOSV-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.33
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 propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate (CID 90326782) is propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate is CC(C)=CCCC1=CCC=C(C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is LCRHUTVDFOXOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)7-5-8-14-9-6-10-15(11-14)16(17)18-13(3)4/h7,9-10,13H,5-6,8,11H2,1-4H3.
What are the key properties of propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate?
propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 90326782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).