benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane

C28H37O6P — CID 175207200

IUPACbenzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane
SMILESCC(C)C(O)CC(O)C(C)C.O=C(O)c1ccccc1.c1ccc(OPOc2ccccc2)cc1
InChIInChI=1S/C12H11O2P.C9H20O2.C7H6O2/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12;1-6(2)8(10)5-9(11)7(3)4;8-7(9)6-4-2-1-3-5-6/h1-10,15H;6-11H,5H2,1-4H3;1-5H,(H,8,9)
InChIKeyIOHIDVGBKCTOHQ-UHFFFAOYSA-N
MW500.57 g/mol
LogP6.45
Rot. Bonds9

About benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane

benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane (PubChem CID 175207200) has the molecular formula C28H37O6P and a molecular weight of 500.57 g/mol. Its IUPAC name is benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane.

Molecular Properties

Compound Namebenzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane
PubChem CID175207200
Molecular FormulaC28H37O6P
Molecular Weight500.57 g/mol
Exact Mass500.23
IUPAC Namebenzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane
SMILESCC(C)C(O)CC(O)C(C)C.O=C(O)c1ccccc1.c1ccc(OPOc2ccccc2)cc1
InChIInChI=1S/C12H11O2P.C9H20O2.C7H6O2/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12;1-6(2)8(10)5-9(11)7(3)4;8-7(9)6-4-2-1-3-5-6/h1-10,15H;6-11H,5H2,1-4H3;1-5H,(H,8,9)
InChIKeyIOHIDVGBKCTOHQ-UHFFFAOYSA-N
XLogP6.45
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane
CID 175198173
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
benzoic acid;2,6-dimethylnonane-3,7-diol
CID 174428365
benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol
CID 175571670
bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol
CID 66900175
benzoic acid;3-ethyl-4-methylhexane-1,1-diol
CID 175153086
diphenoxyphosphane chloride
CID 19706010
benzoic acid;methanol
CID 67901482
benzoic acid;butane-1,3-diol
CID 66626965
benzoic acid;3-hydroperoxybutan-1-ol
CID 71416466
benzoic acid;2,2-dimethylheptane-3,5-diol
CID 66896604
benzoic acid;3-methylheptane-2,4-diol
CID 174643934

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane?
The IUPAC name of benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane (CID 175207200) is benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane.
What is the SMILES notation for benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane?
The canonical SMILES for benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane is CC(C)C(O)CC(O)C(C)C.O=C(O)c1ccccc1.c1ccc(OPOc2ccccc2)cc1.
What is the InChIKey of benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane?
The InChIKey is IOHIDVGBKCTOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O2P.C9H20O2.C7H6O2/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12;1-6(2)8(10)5-9(11)7(3)4;8-7(9)6-4-2-1-3-5-6/h1-10,15H;6-11H,5H2,1-4H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane?
benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane has a molecular weight of 500.57 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,6-dimethylheptane-3,5-diol;diphenoxyphosphane is sourced from PubChem (CID 175207200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).