methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate

C14H20O2 — CID 23260133

IUPACmethyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate
SMILESC=CCCCCC1C=CC(C(=O)OC)=CC1
InChIInChI=1S/C14H20O2/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2/h3,8,10-12H,1,4-7,9H2,2H3
InChIKeyFHBZAPALTJUBDB-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.41
Rot. Bonds6

About methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate

methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 23260133) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate
PubChem CID23260133
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate
SMILESC=CCCCCC1C=CC(C(=O)OC)=CC1
InChIInChI=1S/C14H20O2/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2/h3,8,10-12H,1,4-7,9H2,2H3
InChIKeyFHBZAPALTJUBDB-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate (CID 23260133) is methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate is C=CCCCCC1C=CC(C(=O)OC)=CC1.
What is the InChIKey of methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is FHBZAPALTJUBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2/h3,8,10-12H,1,4-7,9H2,2H3.
What are the key properties of methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate?
methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 23260133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).