benzyl butyl hydrogen phosphate;phthalic acid

C19H23O8P — CID 174844496

IUPACbenzyl butyl hydrogen phosphate;phthalic acid
SMILESCCCCOP(=O)(O)OCc1ccccc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C11H17O4P.C8H6O4/c1-2-3-9-14-16(12,13)15-10-11-7-5-4-6-8-11;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-8H,2-3,9-10H2,1H3,(H,12,13);1-4H,(H,9,10)(H,11,12)
InChIKeyWJNUNKREJBUBOH-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.20
Rot. Bonds9

About benzyl butyl hydrogen phosphate;phthalic acid

benzyl butyl hydrogen phosphate;phthalic acid (PubChem CID 174844496) has the molecular formula C19H23O8P and a molecular weight of 410.36 g/mol. Its IUPAC name is benzyl butyl hydrogen phosphate;phthalic acid.

Molecular Properties

Compound Namebenzyl butyl hydrogen phosphate;phthalic acid
PubChem CID174844496
Molecular FormulaC19H23O8P
Molecular Weight410.36 g/mol
Exact Mass410.11
IUPAC Namebenzyl butyl hydrogen phosphate;phthalic acid
SMILESCCCCOP(=O)(O)OCc1ccccc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C11H17O4P.C8H6O4/c1-2-3-9-14-16(12,13)15-10-11-7-5-4-6-8-11;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-8H,2-3,9-10H2,1H3,(H,12,13);1-4H,(H,9,10)(H,11,12)
InChIKeyWJNUNKREJBUBOH-UHFFFAOYSA-N
XLogP4.20
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
N-benzylhydroxylamine;dibutyl hydrogen phosphate
CID 158905172
biphenylene;bis(dibutyl hydrogen phosphate)
CID 87094154
dibenzyl hydrogen phosphate;silver
CID 85301331
benzyl 7-methyloctyl hydrogen phosphate
CID 19374043
dibutyl hydrogen phosphate
CID 158586372
N-benzylhydroxylamine;dioctyl hydrogen phosphate
CID 159438550
2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid
CID 19875567
decane;phthalic acid
CID 158763790
butoxy(2-phenylethyl)phosphinic acid
CID 150976148
1-methoxypropane;phthalic acid
CID 174535712
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368

Frequently Asked Questions

What is the IUPAC name of benzyl butyl hydrogen phosphate;phthalic acid?
The IUPAC name of benzyl butyl hydrogen phosphate;phthalic acid (CID 174844496) is benzyl butyl hydrogen phosphate;phthalic acid.
What is the SMILES notation for benzyl butyl hydrogen phosphate;phthalic acid?
The canonical SMILES for benzyl butyl hydrogen phosphate;phthalic acid is CCCCOP(=O)(O)OCc1ccccc1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of benzyl butyl hydrogen phosphate;phthalic acid?
The InChIKey is WJNUNKREJBUBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O4P.C8H6O4/c1-2-3-9-14-16(12,13)15-10-11-7-5-4-6-8-11;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-8H,2-3,9-10H2,1H3,(H,12,13);1-4H,(H,9,10)(H,11,12).
What are the key properties of benzyl butyl hydrogen phosphate;phthalic acid?
benzyl butyl hydrogen phosphate;phthalic acid has a molecular weight of 410.36 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl butyl hydrogen phosphate;phthalic acid is sourced from PubChem (CID 174844496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).