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

C7H14O3 — CID 18402454

IUPACbutan-1-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCO
InChIInChI=1S/C4H10O.C3H4O2/c1-2-3-4-5;1-2-3(4)5/h5H,2-4H2,1H3;2H,1H2,(H,4,5)
InChIKeyPRWNDQXXTXXMMW-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.04
Rot. Bonds3

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

butan-1-ol;prop-2-enoic acid (PubChem CID 18402454) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is butan-1-ol;prop-2-enoic acid.

Molecular Properties

Compound Namebutan-1-ol;prop-2-enoic acid
PubChem CID18402454
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Namebutan-1-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCO
InChIInChI=1S/C4H10O.C3H4O2/c1-2-3-4-5;1-2-3(4)5/h5H,2-4H2,1H3;2H,1H2,(H,4,5)
InChIKeyPRWNDQXXTXXMMW-UHFFFAOYSA-N
XLogP1.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octadecan-1-ol;prop-2-enoic acid
CID 88814637
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
ethanol;prop-2-enoic acid
CID 159350313
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444
butan-1-ol;ethenol
CID 174734131
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;prop-2-enoic acid?
The IUPAC name of butan-1-ol;prop-2-enoic acid (CID 18402454) is butan-1-ol;prop-2-enoic acid.
What is the SMILES notation for butan-1-ol;prop-2-enoic acid?
The canonical SMILES for butan-1-ol;prop-2-enoic acid is C=CC(=O)O.CCCCO.
What is the InChIKey of butan-1-ol;prop-2-enoic acid?
The InChIKey is PRWNDQXXTXXMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H4O2/c1-2-3-4-5;1-2-3(4)5/h5H,2-4H2,1H3;2H,1H2,(H,4,5).
What are the key properties of butan-1-ol;prop-2-enoic acid?
butan-1-ol;prop-2-enoic acid has a molecular weight of 146.19 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;prop-2-enoic acid is sourced from PubChem (CID 18402454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).