acetic acid;2-ethylhexane-1,6-diol

C10H22O4 — CID 175223749

IUPACacetic acid;2-ethylhexane-1,6-diol
SMILESCC(=O)O.CCC(CO)CCCCO
InChIInChI=1S/C8H18O2.C2H4O2/c1-2-8(7-10)5-3-4-6-9;1-2(3)4/h8-10H,2-7H2,1H3;1H3,(H,3,4)
InChIKeySWXNXPPBRRADDG-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.26
Rot. Bonds6

About acetic acid;2-ethylhexane-1,6-diol

acetic acid;2-ethylhexane-1,6-diol (PubChem CID 175223749) has the molecular formula C10H22O4 and a molecular weight of 206.28 g/mol. Its IUPAC name is acetic acid;2-ethylhexane-1,6-diol.

Molecular Properties

Compound Nameacetic acid;2-ethylhexane-1,6-diol
PubChem CID175223749
Molecular FormulaC10H22O4
Molecular Weight206.28 g/mol
Exact Mass206.15
IUPAC Nameacetic acid;2-ethylhexane-1,6-diol
SMILESCC(=O)O.CCC(CO)CCCCO
InChIInChI=1S/C8H18O2.C2H4O2/c1-2-8(7-10)5-3-4-6-9;1-2(3)4/h8-10H,2-7H2,1H3;1H3,(H,3,4)
InChIKeySWXNXPPBRRADDG-UHFFFAOYSA-N
XLogP1.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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acetic acid;9-methylundecan-1-ol
CID 71407241
(3S)-3-ethyloctane-1,8-diol
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acetic acid;butane-1,4-diol
CID 53446412
butanedioic acid;2-ethylhexan-1-ol
CID 159770263
6-(hydroxymethyl)octyl acetate
CID 175369480
5-ethyloctan-1-ol
CID 22492547
2-ethyldodecan-1-ol
CID 545553
2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid
CID 174892129
2-(hydroxymethyl)nonadecane-1,19-diol
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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-ethylhexane-1,6-diol?
The IUPAC name of acetic acid;2-ethylhexane-1,6-diol (CID 175223749) is acetic acid;2-ethylhexane-1,6-diol.
What is the SMILES notation for acetic acid;2-ethylhexane-1,6-diol?
The canonical SMILES for acetic acid;2-ethylhexane-1,6-diol is CC(=O)O.CCC(CO)CCCCO.
What is the InChIKey of acetic acid;2-ethylhexane-1,6-diol?
The InChIKey is SWXNXPPBRRADDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C2H4O2/c1-2-8(7-10)5-3-4-6-9;1-2(3)4/h8-10H,2-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-ethylhexane-1,6-diol?
acetic acid;2-ethylhexane-1,6-diol has a molecular weight of 206.28 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-ethylhexane-1,6-diol is sourced from PubChem (CID 175223749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).