butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane

C26H42O10 — CID 153373297

IUPACbutanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane
SMILESCC.CCCC(=O)O.CCCC(=O)O.CCCC(=O)OC1CCCOC1Oc1ccccc1C(=O)O
InChIInChI=1S/C16H20O6.2C4H8O2.C2H6/c1-2-6-14(17)21-13-9-5-10-20-16(13)22-12-8-4-3-7-11(12)15(18)19;2*1-2-3-4(5)6;1-2/h3-4,7-8,13,16H,2,5-6,9-10H2,1H3,(H,18,19);2*2-3H2,1H3,(H,5,6);1-2H3
InChIKeyBJRZEAFFPOSDOR-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.38
Rot. Bonds10

About butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane

butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane (PubChem CID 153373297) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane.

Molecular Properties

Compound Namebutanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane
PubChem CID153373297
Molecular FormulaC26H42O10
Molecular Weight514.61 g/mol
Exact Mass514.28
IUPAC Namebutanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane
SMILESCC.CCCC(=O)O.CCCC(=O)O.CCCC(=O)OC1CCCOC1Oc1ccccc1C(=O)O
InChIInChI=1S/C16H20O6.2C4H8O2.C2H6/c1-2-6-14(17)21-13-9-5-10-20-16(13)22-12-8-4-3-7-11(12)15(18)19;2*1-2-3-4(5)6;1-2/h3-4,7-8,13,16H,2,5-6,9-10H2,1H3,(H,18,19);2*2-3H2,1H3,(H,5,6);1-2H3
InChIKeyBJRZEAFFPOSDOR-UHFFFAOYSA-N
XLogP5.38
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 146662904
2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 153373322
2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 146662813
2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 153373232
2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid
CID 153373280
(2-prop-2-enyloxan-3-yl) butanoate
CID 15372487
5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid
CID 137357254
2-(2-aminocyclopentyl)oxybenzoic acid
CID 117053950
2-[2-(dimethylamino)cyclohexyl]oxybenzoic acid
CID 82037587
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
[(2S,3R)-2-prop-2-enoxyoxan-3-yl] octanoate
CID 10869836
ethyl butanoate;phthalic acid
CID 175043682

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane?
The IUPAC name of butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane (CID 153373297) is butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane.
What is the SMILES notation for butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane?
The canonical SMILES for butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane is CC.CCCC(=O)O.CCCC(=O)O.CCCC(=O)OC1CCCOC1Oc1ccccc1C(=O)O.
What is the InChIKey of butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane?
The InChIKey is BJRZEAFFPOSDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6.2C4H8O2.C2H6/c1-2-6-14(17)21-13-9-5-10-20-16(13)22-12-8-4-3-7-11(12)15(18)19;2*1-2-3-4(5)6;1-2/h3-4,7-8,13,16H,2,5-6,9-10H2,1H3,(H,18,19);2*2-3H2,1H3,(H,5,6);1-2H3.
What are the key properties of butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane?
butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane has a molecular weight of 514.61 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane is sourced from PubChem (CID 153373297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).