benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate

C18H28O6 — CID 67443013

IUPACbenzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(O)CO.O=C(O)c1ccccc1
InChIInChI=1S/C11H22O4.C7H6O2/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12;8-7(9)6-4-2-1-3-5-6/h9-10,12-13H,3-8H2,1-2H3;1-5H,(H,8,9)
InChIKeyDTCNFWOSFGELHT-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.48
Rot. Bonds9

About benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate

benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate (PubChem CID 67443013) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate.

Molecular Properties

Compound Namebenzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate
PubChem CID67443013
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Namebenzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(O)CO.O=C(O)c1ccccc1
InChIInChI=1S/C11H22O4.C7H6O2/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12;8-7(9)6-4-2-1-3-5-6/h9-10,12-13H,3-8H2,1-2H3;1-5H,(H,8,9)
InChIKeyDTCNFWOSFGELHT-UHFFFAOYSA-N
XLogP2.48
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2,3-dihydroxypropyl 2-ethylpentanoate
CID 58455240
1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
CID 165352471
2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)
CID 66660641
benzoic acid;2-ethylhexanoic acid;propanoic acid
CID 166709274
benzoic acid;decan-5-ol
CID 71345643
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
CID 69493926
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzoic acid;2-ethylhexyl benzoate
CID 90214866
phenyl 2-ethylhexanoate
CID 11106897

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate?
The IUPAC name of benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate (CID 67443013) is benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate.
What is the SMILES notation for benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate?
The canonical SMILES for benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(O)CO.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate?
The InChIKey is DTCNFWOSFGELHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4.C7H6O2/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12;8-7(9)6-4-2-1-3-5-6/h9-10,12-13H,3-8H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate?
benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate has a molecular weight of 340.42 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate is sourced from PubChem (CID 67443013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).