benzene;propan-2-one;prop-1-ene

C12H18O — CID 90994194

IUPACbenzene;propan-2-one;prop-1-ene
SMILESC=CC.CC(C)=O.c1ccccc1
InChIInChI=1S/C6H6.C3H6O.C3H6/c1-2-4-6-5-3-1;1-3(2)4;1-3-2/h1-6H;1-2H3;3H,1H2,2H3
InChIKeyCYOMYCBHFUXTLP-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.47
Rot. Bonds

About benzene;propan-2-one;prop-1-ene

benzene;propan-2-one;prop-1-ene (PubChem CID 90994194) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is benzene;propan-2-one;prop-1-ene.

Molecular Properties

Compound Namebenzene;propan-2-one;prop-1-ene
PubChem CID90994194
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Namebenzene;propan-2-one;prop-1-ene
SMILESC=CC.CC(C)=O.c1ccccc1
InChIInChI=1S/C6H6.C3H6O.C3H6/c1-2-4-6-5-3-1;1-3(2)4;1-3-2/h1-6H;1-2H3;3H,1H2,2H3
InChIKeyCYOMYCBHFUXTLP-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;bis(propan-2-one);bis(prop-1-ene);dihydrate
CID 157292140
acetic acid;carbonic acid;prop-1-ene
CID 87718804
benzene;ethene;hydrogen peroxide;prop-1-ene
CID 174991591
propane;propan-2-one;prop-1-ene
CID 160807834
carbonic acid;prop-1-ene;trihydrofluoride
CID 174985064
carbonic acid;phosphane;prop-1-ene
CID 174648548
benzene;propan-2-one;hydrate
CID 68819625
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
ethanethioic S-acid;prop-1-ene
CID 174856563
methane;N-methylmethanimine;propan-2-one;prop-1-ene
CID 159454527
acetic acid;benzene;ethene
CID 70594790

Frequently Asked Questions

What is the IUPAC name of benzene;propan-2-one;prop-1-ene?
The IUPAC name of benzene;propan-2-one;prop-1-ene (CID 90994194) is benzene;propan-2-one;prop-1-ene.
What is the SMILES notation for benzene;propan-2-one;prop-1-ene?
The canonical SMILES for benzene;propan-2-one;prop-1-ene is C=CC.CC(C)=O.c1ccccc1.
What is the InChIKey of benzene;propan-2-one;prop-1-ene?
The InChIKey is CYOMYCBHFUXTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H6O.C3H6/c1-2-4-6-5-3-1;1-3(2)4;1-3-2/h1-6H;1-2H3;3H,1H2,2H3.
What are the key properties of benzene;propan-2-one;prop-1-ene?
benzene;propan-2-one;prop-1-ene has a molecular weight of 178.27 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;propan-2-one;prop-1-ene is sourced from PubChem (CID 90994194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).