butanedioic acid;2-ethylhexan-1-ol

C12H24O5 — CID 159770263

IUPACbutanedioic acid;2-ethylhexan-1-ol
SMILESCCCCC(CC)CO.O=C(O)CCC(=O)O
InChIInChI=1S/C8H18O.C4H6O4/c1-3-5-6-8(4-2)7-9;5-3(6)1-2-4(7)8/h8-9H,3-7H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyNGAGBBFWRUHZGB-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.13
Rot. Bonds8

About butanedioic acid;2-ethylhexan-1-ol

butanedioic acid;2-ethylhexan-1-ol (PubChem CID 159770263) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is butanedioic acid;2-ethylhexan-1-ol.

Molecular Properties

Compound Namebutanedioic acid;2-ethylhexan-1-ol
PubChem CID159770263
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Namebutanedioic acid;2-ethylhexan-1-ol
SMILESCCCCC(CC)CO.O=C(O)CCC(=O)O
InChIInChI=1S/C8H18O.C4H6O4/c1-3-5-6-8(4-2)7-9;5-3(6)1-2-4(7)8/h8-9H,3-7H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyNGAGBBFWRUHZGB-UHFFFAOYSA-N
XLogP2.13
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
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
2,4-diethylpentane-1,5-diol;bis(pentanoic acid)
CID 175160566
2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid
CID 174892129
2-ethylhexan-1-ol;2-hexyloctan-1-ol
CID 146216303
2-ethylhexan-1-ol;trichlorotitanium
CID 22251739

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-ethylhexan-1-ol?
The IUPAC name of butanedioic acid;2-ethylhexan-1-ol (CID 159770263) is butanedioic acid;2-ethylhexan-1-ol.
What is the SMILES notation for butanedioic acid;2-ethylhexan-1-ol?
The canonical SMILES for butanedioic acid;2-ethylhexan-1-ol is CCCCC(CC)CO.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-ethylhexan-1-ol?
The InChIKey is NGAGBBFWRUHZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H6O4/c1-3-5-6-8(4-2)7-9;5-3(6)1-2-4(7)8/h8-9H,3-7H2,1-2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-ethylhexan-1-ol?
butanedioic acid;2-ethylhexan-1-ol has a molecular weight of 248.32 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-ethylhexan-1-ol is sourced from PubChem (CID 159770263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).