benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium

C29H40O6P+ — CID 175697667

IUPACbenzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium
SMILESCCCCC(C)(C(C)O)C(C)O.O=C(O)c1ccccc1.O[P+](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H12O2P.C10H22O2.C7H6O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-6-7-10(4,8(2)11)9(3)12;8-7(9)6-4-2-1-3-5-6/h1-10,13-14H;8-9,11-12H,5-7H2,1-4H3;1-5H,(H,8,9)/q+1;;
InChIKeyNRAWVSBNPYNEBK-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.80
Rot. Bonds8

About benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium

benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium (PubChem CID 175697667) has the molecular formula C29H40O6P+ and a molecular weight of 515.61 g/mol. Its IUPAC name is benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium.

Molecular Properties

Compound Namebenzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium
PubChem CID175697667
Molecular FormulaC29H40O6P+
Molecular Weight515.61 g/mol
Exact Mass515.26
IUPAC Namebenzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium
SMILESCCCCC(C)(C(C)O)C(C)O.O=C(O)c1ccccc1.O[P+](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H12O2P.C10H22O2.C7H6O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-6-7-10(4,8(2)11)9(3)12;8-7(9)6-4-2-1-3-5-6/h1-10,13-14H;8-9,11-12H,5-7H2,1-4H3;1-5H,(H,8,9)/q+1;;
InChIKeyNRAWVSBNPYNEBK-UHFFFAOYSA-N
XLogP4.80
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol
CID 174450868
benzoic acid;4-methyloctane-3,4-diol
CID 69100212
benzoic acid;4-butyloctane-1,4-diol
CID 174461448
benzoic acid;decan-5-ol
CID 71345643
benzoic acid;2-ethylhexanoic acid;propanoic acid
CID 166709274
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol
CID 157232631
benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol
CID 159623984
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;2,2-dimethylpentane-1,3-diol
CID 66725246

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium?
The IUPAC name of benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium (CID 175697667) is benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium.
What is the SMILES notation for benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium?
The canonical SMILES for benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium is CCCCC(C)(C(C)O)C(C)O.O=C(O)c1ccccc1.O[P+](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium?
The InChIKey is NRAWVSBNPYNEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2P.C10H22O2.C7H6O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5-6-7-10(4,8(2)11)9(3)12;8-7(9)6-4-2-1-3-5-6/h1-10,13-14H;8-9,11-12H,5-7H2,1-4H3;1-5H,(H,8,9)/q+1;;.
What are the key properties of benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium?
benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium has a molecular weight of 515.61 g/mol, XLogP of 4.80, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium is sourced from PubChem (CID 175697667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).