cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate

C28H46O6 — CID 118666735

IUPACcyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1.C=CC(=O)OC1CCCCC1.C=CC(=O)OCCCCCC
InChIInChI=1S/C10H16O2.C9H14O2.C9H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-2-9(10)11-8-6-4-3-5-7-8;1-3-5-6-7-8-11-9(10)4-2/h9H,1,3-7H2,2H3;2,8H,1,3-7H2;4H,2-3,5-8H2,1H3
InChIKeyAHNGCTHHKAJEDS-UHFFFAOYSA-N
MW478.67 g/mol
LogP6.78
Rot. Bonds10

About cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate

cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate (PubChem CID 118666735) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate.

Molecular Properties

Compound Namecyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate
PubChem CID118666735
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Namecyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1.C=CC(=O)OC1CCCCC1.C=CC(=O)OCCCCCC
InChIInChI=1S/C10H16O2.C9H14O2.C9H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-2-9(10)11-8-6-4-3-5-7-8;1-3-5-6-7-8-11-9(10)4-2/h9H,1,3-7H2,2H3;2,8H,1,3-7H2;4H,2-3,5-8H2,1H3
InChIKeyAHNGCTHHKAJEDS-UHFFFAOYSA-N
XLogP6.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate
CID 67765050
cyclohexyl 2-methylprop-2-enoate;2-methoxyethyl prop-2-enoate
CID 159401375
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
cyclobutyl 2-methylprop-2-enoate;ethyl prop-2-enoate
CID 70467562
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
decyl prop-2-enoate
CID 162172023
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate?
The IUPAC name of cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate (CID 118666735) is cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate.
What is the SMILES notation for cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate?
The canonical SMILES for cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate is C=C(C)C(=O)OC1CCCCC1.C=CC(=O)OC1CCCCC1.C=CC(=O)OCCCCCC.
What is the InChIKey of cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate?
The InChIKey is AHNGCTHHKAJEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C9H14O2.C9H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-2-9(10)11-8-6-4-3-5-7-8;1-3-5-6-7-8-11-9(10)4-2/h9H,1,3-7H2,2H3;2,8H,1,3-7H2;4H,2-3,5-8H2,1H3.
What are the key properties of cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate?
cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate has a molecular weight of 478.67 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate is sourced from PubChem (CID 118666735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).