octadecan-1-ol;prop-2-enoic acid

C21H42O3 — CID 88814637

IUPACoctadecan-1-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H38O.C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3(4)5/h19H,2-18H2,1H3;2H,1H2,(H,4,5)
InChIKeyATRPUCDYHLHDTQ-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.50
Rot. Bonds17

About octadecan-1-ol;prop-2-enoic acid

octadecan-1-ol;prop-2-enoic acid (PubChem CID 88814637) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is octadecan-1-ol;prop-2-enoic acid.

Molecular Properties

Compound Nameoctadecan-1-ol;prop-2-enoic acid
PubChem CID88814637
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Nameoctadecan-1-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H38O.C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3(4)5/h19H,2-18H2,1H3;2H,1H2,(H,4,5)
InChIKeyATRPUCDYHLHDTQ-UHFFFAOYSA-N
XLogP6.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.50
H-Bond Donors ≤ 52
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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Related Compounds

hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
butan-1-ol;prop-2-enoic acid
CID 18402454
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)
CID 159808494
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
decan-1-ol;decyl prop-2-enoate
CID 158001479
decane;pentan-1-ol;prop-1-ene
CID 174418987
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444

Frequently Asked Questions

What is the IUPAC name of octadecan-1-ol;prop-2-enoic acid?
The IUPAC name of octadecan-1-ol;prop-2-enoic acid (CID 88814637) is octadecan-1-ol;prop-2-enoic acid.
What is the SMILES notation for octadecan-1-ol;prop-2-enoic acid?
The canonical SMILES for octadecan-1-ol;prop-2-enoic acid is C=CC(=O)O.CCCCCCCCCCCCCCCCCCO.
What is the InChIKey of octadecan-1-ol;prop-2-enoic acid?
The InChIKey is ATRPUCDYHLHDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3(4)5/h19H,2-18H2,1H3;2H,1H2,(H,4,5).
What are the key properties of octadecan-1-ol;prop-2-enoic acid?
octadecan-1-ol;prop-2-enoic acid has a molecular weight of 342.56 g/mol, XLogP of 6.50, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-1-ol;prop-2-enoic acid is sourced from PubChem (CID 88814637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).