2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane

C42H69O8P — CID 91614039

IUPAC2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane
SMILESCC(CCOP=O)CC(C)(C)C.CCCCCCCCOC(=O)c1cc(C)cc(C(=O)OCCCCCCCC)c1.Cc1cc(O)c(C)cc1O
InChIInChI=1S/C25H40O4.C9H19O2P.C8H10O2/c1-4-6-8-10-12-14-16-28-24(26)22-18-21(3)19-23(20-22)25(27)29-17-15-13-11-9-7-5-2;1-8(5-6-11-12-10)7-9(2,3)4;1-5-3-8(10)6(2)4-7(5)9/h18-20H,4-17H2,1-3H3;8H,5-7H2,1-4H3;3-4,9-10H,1-2H3
InChIKeyVSHXBAKXRGHVON-UHFFFAOYSA-N
MW732.98 g/mol
LogP12.42
Rot. Bonds21

About 2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane

2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane (PubChem CID 91614039) has the molecular formula C42H69O8P and a molecular weight of 732.98 g/mol. Its IUPAC name is 2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane.

Molecular Properties

Compound Name2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane
PubChem CID91614039
Molecular FormulaC42H69O8P
Molecular Weight732.98 g/mol
Exact Mass732.47
IUPAC Name2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane
SMILESCC(CCOP=O)CC(C)(C)C.CCCCCCCCOC(=O)c1cc(C)cc(C(=O)OCCCCCCCC)c1.Cc1cc(O)c(C)cc1O
InChIInChI=1S/C25H40O4.C9H19O2P.C8H10O2/c1-4-6-8-10-12-14-16-28-24(26)22-18-21(3)19-23(20-22)25(27)29-17-15-13-11-9-7-5-2;1-8(5-6-11-12-10)7-9(2,3)4;1-5-3-8(10)6(2)4-7(5)9/h18-20H,4-17H2,1-3H3;8H,5-7H2,1-4H3;3-4,9-10H,1-2H3
InChIKeyVSHXBAKXRGHVON-UHFFFAOYSA-N
XLogP12.42
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.98
LogP ≤ 512.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
CID 91720884
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
heptadecyl 3-methylbenzoate
CID 530478
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate
CID 91738313
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane?
The IUPAC name of 2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane (CID 91614039) is 2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane.
What is the SMILES notation for 2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane?
The canonical SMILES for 2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane is CC(CCOP=O)CC(C)(C)C.CCCCCCCCOC(=O)c1cc(C)cc(C(=O)OCCCCCCCC)c1.Cc1cc(O)c(C)cc1O.
What is the InChIKey of 2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane?
The InChIKey is VSHXBAKXRGHVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4.C9H19O2P.C8H10O2/c1-4-6-8-10-12-14-16-28-24(26)22-18-21(3)19-23(20-22)25(27)29-17-15-13-11-9-7-5-2;1-8(5-6-11-12-10)7-9(2,3)4;1-5-3-8(10)6(2)4-7(5)9/h18-20H,4-17H2,1-3H3;8H,5-7H2,1-4H3;3-4,9-10H,1-2H3.
What are the key properties of 2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane?
2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane has a molecular weight of 732.98 g/mol, XLogP of 12.42, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylbenzene-1,4-diol;dioctyl 5-methylbenzene-1,3-dicarboxylate;3,5,5-trimethyl-1-phosphorosooxyhexane is sourced from PubChem (CID 91614039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).