octyl prop-2-enoate;prop-2-enoic acid

C14H24O4 — CID 87340168

IUPACoctyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCCCCCCCC
InChIInChI=1S/C11H20O2.C3H4O2/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-2-3(4)5/h4H,2-3,5-10H2,1H3;2H,1H2,(H,4,5)
InChIKeyIMVCVFKIOSMBKC-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.33
Rot. Bonds9

About octyl prop-2-enoate;prop-2-enoic acid

octyl prop-2-enoate;prop-2-enoic acid (PubChem CID 87340168) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is octyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Nameoctyl prop-2-enoate;prop-2-enoic acid
PubChem CID87340168
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameoctyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCCCCCCCC
InChIInChI=1S/C11H20O2.C3H4O2/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-2-3(4)5/h4H,2-3,5-10H2,1H3;2H,1H2,(H,4,5)
InChIKeyIMVCVFKIOSMBKC-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296
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
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852340
5-hexoxypentyl prop-2-enoate
CID 141336215

Frequently Asked Questions

What is the IUPAC name of octyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of octyl prop-2-enoate;prop-2-enoic acid (CID 87340168) is octyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for octyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for octyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OCCCCCCCC.
What is the InChIKey of octyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is IMVCVFKIOSMBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C3H4O2/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-2-3(4)5/h4H,2-3,5-10H2,1H3;2H,1H2,(H,4,5).
What are the key properties of octyl prop-2-enoate;prop-2-enoic acid?
octyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 87340168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).