cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate

C30H52O4 — CID 67765050

IUPACcyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate
SMILESC=CC(=O)OC1CCCCC1.C=CC(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C21H38O2.C9H14O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-2-9(10)11-8-6-4-3-5-7-8/h4,11-12H,2-3,5-10,13-20H2,1H3;2,8H,1,3-7H2
InChIKeyYNRKYUUQDSAGTO-UHFFFAOYSA-N
MW476.74 g/mol
LogP8.80
Rot. Bonds19

About cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate

cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate (PubChem CID 67765050) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate.

Molecular Properties

Compound Namecyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate
PubChem CID67765050
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Namecyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate
SMILESC=CC(=O)OC1CCCCC1.C=CC(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C21H38O2.C9H14O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-2-9(10)11-8-6-4-3-5-7-8/h4,11-12H,2-3,5-10,13-20H2,1H3;2,8H,1,3-7H2
InChIKeyYNRKYUUQDSAGTO-UHFFFAOYSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate
CID 118666735
[(Z)-dodec-7-enyl] prop-2-enoate
CID 171776211
[(E)-20-prop-2-enoyloxyicos-10-enyl] prop-2-enoate
CID 101145209
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
5-hexoxypentyl prop-2-enoate
CID 141336215
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716

Frequently Asked Questions

What is the IUPAC name of cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate?
The IUPAC name of cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate (CID 67765050) is cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate.
What is the SMILES notation for cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate?
The canonical SMILES for cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate is C=CC(=O)OC1CCCCC1.C=CC(=O)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate?
The InChIKey is YNRKYUUQDSAGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2.C9H14O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-2-9(10)11-8-6-4-3-5-7-8/h4,11-12H,2-3,5-10,13-20H2,1H3;2,8H,1,3-7H2.
What are the key properties of cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate?
cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate has a molecular weight of 476.74 g/mol, XLogP of 8.80, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate is sourced from PubChem (CID 67765050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).