2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid

C11H22O4 — CID 174892129

IUPAC2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid
SMILESCCCCC(CC)CO.O=C(O)C=CO
InChIInChI=1S/C8H18O.C3H4O3/c1-3-5-6-8(4-2)7-9;4-2-1-3(5)6/h8-9H,3-7H2,1-2H3;1-2,4H,(H,5,6)
InChIKeyCAUPDAWXPOMRJB-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.34
Rot. Bonds6

About 2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid

2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid (PubChem CID 174892129) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid
PubChem CID174892129
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid
SMILESCCCCC(CC)CO.O=C(O)C=CO
InChIInChI=1S/C8H18O.C3H4O3/c1-3-5-6-8(4-2)7-9;4-2-1-3(5)6/h8-9H,3-7H2,1-2H3;1-2,4H,(H,5,6)
InChIKeyCAUPDAWXPOMRJB-UHFFFAOYSA-N
XLogP2.34
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butanedioic acid;2-ethylhexan-1-ol
CID 159770263
2-ethylhexan-1-ol;iron
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2-ethylhexan-1-ol;hydron
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(Z)-but-2-enedioic acid;3-(chloromethyl)heptane
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decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
2-ethylhexan-1-ol;zirconium;trihydrochloride
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CID 159249113
CID 159249113
acetic acid;2-ethylhexane-1,6-diol
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2-ethylhexan-1-ol;trichlorotitanium
CID 22251739
2-ethylhexan-1-ol;2-hexyloctan-1-ol
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2-ethyldodecan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid?
The IUPAC name of 2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid (CID 174892129) is 2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid.
What is the SMILES notation for 2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid?
The canonical SMILES for 2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid is CCCCC(CC)CO.O=C(O)C=CO.
What is the InChIKey of 2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid?
The InChIKey is CAUPDAWXPOMRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C3H4O3/c1-3-5-6-8(4-2)7-9;4-2-1-3(5)6/h8-9H,3-7H2,1-2H3;1-2,4H,(H,5,6).
What are the key properties of 2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid?
2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid has a molecular weight of 218.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid is sourced from PubChem (CID 174892129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).