1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate

C26H40O6 — CID 165352471

IUPAC1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
SMILESCCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)c1ccccc1
InChIInChI=1S/C26H40O6/c1-5-9-14-20(7-3)24(27)30-18-23(32-26(29)22-16-12-11-13-17-22)19-31-25(28)21(8-4)15-10-6-2/h11-13,16-17,20-21,23H,5-10,14-15,18-19H2,1-4H3
InChIKeyOBQJWZMRPZRFFO-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.73
Rot. Bonds16

About 1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate

1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate (PubChem CID 165352471) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate.

Molecular Properties

Compound Name1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
PubChem CID165352471
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
SMILESCCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)c1ccccc1
InChIInChI=1S/C26H40O6/c1-5-9-14-20(7-3)24(27)30-18-23(32-26(29)22-16-12-11-13-17-22)19-31-25(28)21(8-4)15-10-6-2/h11-13,16-17,20-21,23H,5-10,14-15,18-19H2,1-4H3
InChIKeyOBQJWZMRPZRFFO-UHFFFAOYSA-N
XLogP5.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
octan-3-yl benzoate
CID 12820016
benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate
CID 67443013
benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
CID 159658456
2-(2-methylpropanoyloxy)hexyl benzoate
CID 142753437
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
decan-4-yl benzoate
CID 13141769
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzoic acid;2-ethylhexyl benzoate
CID 90214866
phenyl 2-ethylhexanoate
CID 11106897
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate?
The IUPAC name of 1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate (CID 165352471) is 1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate.
What is the SMILES notation for 1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate?
The canonical SMILES for 1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate is CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)c1ccccc1.
What is the InChIKey of 1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate?
The InChIKey is OBQJWZMRPZRFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6/c1-5-9-14-20(7-3)24(27)30-18-23(32-26(29)22-16-12-11-13-17-22)19-31-25(28)21(8-4)15-10-6-2/h11-13,16-17,20-21,23H,5-10,14-15,18-19H2,1-4H3.
What are the key properties of 1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate?
1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate has a molecular weight of 448.60 g/mol, XLogP of 5.73, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate is sourced from PubChem (CID 165352471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).