butyl 2-cyclohexylprop-2-enoate

C13H22O2 — CID 67747370

IUPACbutyl 2-cyclohexylprop-2-enoate
SMILESC=C(C(=O)OCCCC)C1CCCCC1
InChIInChI=1S/C13H22O2/c1-3-4-10-15-13(14)11(2)12-8-6-5-7-9-12/h12H,2-10H2,1H3
InChIKeyAOPARYSVHUMUPA-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds5

About butyl 2-cyclohexylprop-2-enoate

butyl 2-cyclohexylprop-2-enoate (PubChem CID 67747370) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is butyl 2-cyclohexylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-cyclohexylprop-2-enoate
PubChem CID67747370
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namebutyl 2-cyclohexylprop-2-enoate
SMILESC=C(C(=O)OCCCC)C1CCCCC1
InChIInChI=1S/C13H22O2/c1-3-4-10-15-13(14)11(2)12-8-6-5-7-9-12/h12H,2-10H2,1H3
InChIKeyAOPARYSVHUMUPA-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-cyclohexylprop-2-enoate?
The IUPAC name of butyl 2-cyclohexylprop-2-enoate (CID 67747370) is butyl 2-cyclohexylprop-2-enoate.
What is the SMILES notation for butyl 2-cyclohexylprop-2-enoate?
The canonical SMILES for butyl 2-cyclohexylprop-2-enoate is C=C(C(=O)OCCCC)C1CCCCC1.
What is the InChIKey of butyl 2-cyclohexylprop-2-enoate?
The InChIKey is AOPARYSVHUMUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-10-15-13(14)11(2)12-8-6-5-7-9-12/h12H,2-10H2,1H3.
What are the key properties of butyl 2-cyclohexylprop-2-enoate?
butyl 2-cyclohexylprop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyclohexylprop-2-enoate is sourced from PubChem (CID 67747370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).