ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene

C13H30O3 — CID 139528593

IUPACethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene
SMILESC=CC.CCCCC(CC)CO.OCCO
InChIInChI=1S/C8H18O.C3H6.C2H6O2/c1-3-5-6-8(4-2)7-9;1-3-2;3-1-2-4/h8-9H,3-7H2,1-2H3;3H,1H2,2H3;3-4H,1-2H2
InChIKeyYPXUCAOMHCERAO-UHFFFAOYSA-N
MW234.38 g/mol
LogP2.36
Rot. Bonds6

About ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene

ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene (PubChem CID 139528593) has the molecular formula C13H30O3 and a molecular weight of 234.38 g/mol. Its IUPAC name is ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene.

Molecular Properties

Compound Nameethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene
PubChem CID139528593
Molecular FormulaC13H30O3
Molecular Weight234.38 g/mol
Exact Mass234.22
IUPAC Nameethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene
SMILESC=CC.CCCCC(CC)CO.OCCO
InChIInChI=1S/C8H18O.C3H6.C2H6O2/c1-3-5-6-8(4-2)7-9;1-3-2;3-1-2-4/h8-9H,3-7H2,1-2H3;3H,1H2,2H3;3-4H,1-2H2
InChIKeyYPXUCAOMHCERAO-UHFFFAOYSA-N
XLogP2.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;hydron
CID 175010288
2-ethylhexan-1-ol;iron
CID 22477032
2-ethylhexan-1-ol;zirconium;trihydrochloride
CID 173397810
CID 159249113
CID 159249113
2-ethylhexan-1-ol;trichlorotitanium
CID 22251739
2-ethylhexan-1-ol;2-hexyloctan-1-ol
CID 146216303
2-ethyldodecan-1-ol
CID 545553
bis(butan-1-ol);ethanol;2-ethylhexan-1-ol;methanol;propan-1-ol;trihydrate
CID 158610217
hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))
CID 173312153
sodium;2-ethylhexan-1-ol;sulfate
CID 20976016
butanedioic acid;2-ethylhexan-1-ol
CID 159770263

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene?
The IUPAC name of ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene (CID 139528593) is ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene.
What is the SMILES notation for ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene?
The canonical SMILES for ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene is C=CC.CCCCC(CC)CO.OCCO.
What is the InChIKey of ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene?
The InChIKey is YPXUCAOMHCERAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C3H6.C2H6O2/c1-3-5-6-8(4-2)7-9;1-3-2;3-1-2-4/h8-9H,3-7H2,1-2H3;3H,1H2,2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene?
ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene has a molecular weight of 234.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene is sourced from PubChem (CID 139528593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).