benzoic acid;2-ethylhexane-1,3-diol

C22H30O6 — CID 66899565

IUPACbenzoic acid;2-ethylhexane-1,3-diol
SMILESCCCC(O)C(CC)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H18O2.2C7H6O2/c1-3-5-8(10)7(4-2)6-9;2*8-7(9)6-4-2-1-3-5-6/h7-10H,3-6H2,1-2H3;2*1-5H,(H,8,9)
InChIKeyPOVBNGFHSPUNFB-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.94
Rot. Bonds7

About benzoic acid;2-ethylhexane-1,3-diol

benzoic acid;2-ethylhexane-1,3-diol (PubChem CID 66899565) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is benzoic acid;2-ethylhexane-1,3-diol.

Molecular Properties

Compound Namebenzoic acid;2-ethylhexane-1,3-diol
PubChem CID66899565
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Namebenzoic acid;2-ethylhexane-1,3-diol
SMILESCCCC(O)C(CC)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H18O2.2C7H6O2/c1-3-5-8(10)7(4-2)6-9;2*8-7(9)6-4-2-1-3-5-6/h7-10H,3-6H2,1-2H3;2*1-5H,(H,8,9)
InChIKeyPOVBNGFHSPUNFB-UHFFFAOYSA-N
XLogP3.94
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol
CID 174450868
benzoic acid;4-propylheptane-3,5-diol
CID 66896596
benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol
CID 174461451
benzoic acid;3-methylheptane-2,4-diol
CID 174643934
benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
CID 174482962
2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol
CID 161019613
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;4-ethyl-2-methylhexane-2,3-diol
CID 67159459
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
ethane-1,2-diol;2-ethylhexane-1,3-diol;propane
CID 174469450
benzoic acid;5,5-dipropylnonane-4,6-diol
CID 67159860
benzoic acid;3,5-diethylheptane-2,4-diol
CID 174776742

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-ethylhexane-1,3-diol?
The IUPAC name of benzoic acid;2-ethylhexane-1,3-diol (CID 66899565) is benzoic acid;2-ethylhexane-1,3-diol.
What is the SMILES notation for benzoic acid;2-ethylhexane-1,3-diol?
The canonical SMILES for benzoic acid;2-ethylhexane-1,3-diol is CCCC(O)C(CC)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-ethylhexane-1,3-diol?
The InChIKey is POVBNGFHSPUNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.2C7H6O2/c1-3-5-8(10)7(4-2)6-9;2*8-7(9)6-4-2-1-3-5-6/h7-10H,3-6H2,1-2H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;2-ethylhexane-1,3-diol?
benzoic acid;2-ethylhexane-1,3-diol has a molecular weight of 390.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-ethylhexane-1,3-diol is sourced from PubChem (CID 66899565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).