octan-3-yl prop-2-enoate;prop-2-enoic acid

C14H24O4 — CID 87087074

IUPACoctan-3-yl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC(CC)CCCCC
InChIInChI=1S/C11H20O2.C3H4O2/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-3(4)5/h6,10H,3-5,7-9H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyOVHYAZPDVRBRHK-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.33
Rot. Bonds8

About octan-3-yl prop-2-enoate;prop-2-enoic acid

octan-3-yl prop-2-enoate;prop-2-enoic acid (PubChem CID 87087074) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is octan-3-yl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Nameoctan-3-yl prop-2-enoate;prop-2-enoic acid
PubChem CID87087074
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameoctan-3-yl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC(CC)CCCCC
InChIInChI=1S/C11H20O2.C3H4O2/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-3(4)5/h6,10H,3-5,7-9H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyOVHYAZPDVRBRHK-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279
ethanol;octan-3-yl prop-2-enoate
CID 158914224
but-3-enoic acid;octan-3-yl prop-2-enoate
CID 174501721
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
tridecan-5-yl prop-2-enoate
CID 141073146
pentadecan-4-yl prop-2-enoate
CID 543287
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
CID 88744319
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715
4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate
CID 88603144

Frequently Asked Questions

What is the IUPAC name of octan-3-yl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of octan-3-yl prop-2-enoate;prop-2-enoic acid (CID 87087074) is octan-3-yl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for octan-3-yl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for octan-3-yl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OC(CC)CCCCC.
What is the InChIKey of octan-3-yl prop-2-enoate;prop-2-enoic acid?
The InChIKey is OVHYAZPDVRBRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C3H4O2/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-3(4)5/h6,10H,3-5,7-9H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of octan-3-yl prop-2-enoate;prop-2-enoic acid?
octan-3-yl prop-2-enoate;prop-2-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 87087074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).