benzyl 7-methyloctyl hydrogen phosphate

C16H27O4P — CID 19374043

IUPACbenzyl 7-methyloctyl hydrogen phosphate
SMILESCC(C)CCCCCCOP(=O)(O)OCc1ccccc1
InChIInChI=1S/C16H27O4P/c1-15(2)10-6-3-4-9-13-19-21(17,18)20-14-16-11-7-5-8-12-16/h5,7-8,11-12,15H,3-4,6,9-10,13-14H2,1-2H3,(H,17,18)
InChIKeyAKFCCDGGRZFRNS-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.93
Rot. Bonds11

About benzyl 7-methyloctyl hydrogen phosphate

benzyl 7-methyloctyl hydrogen phosphate (PubChem CID 19374043) has the molecular formula C16H27O4P and a molecular weight of 314.36 g/mol. Its IUPAC name is benzyl 7-methyloctyl hydrogen phosphate.

Molecular Properties

Compound Namebenzyl 7-methyloctyl hydrogen phosphate
PubChem CID19374043
Molecular FormulaC16H27O4P
Molecular Weight314.36 g/mol
Exact Mass314.16
IUPAC Namebenzyl 7-methyloctyl hydrogen phosphate
SMILESCC(C)CCCCCCOP(=O)(O)OCc1ccccc1
InChIInChI=1S/C16H27O4P/c1-15(2)10-6-3-4-9-13-19-21(17,18)20-14-16-11-7-5-8-12-16/h5,7-8,11-12,15H,3-4,6,9-10,13-14H2,1-2H3,(H,17,18)
InChIKeyAKFCCDGGRZFRNS-UHFFFAOYSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
dibenzyl hydrogen phosphate;silver
CID 85301331
[2,12-dimethyltridecyl(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 54092599
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
benzyl butyl hydrogen phosphate;phthalic acid
CID 174844496
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate
CID 15735710
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617

Frequently Asked Questions

What is the IUPAC name of benzyl 7-methyloctyl hydrogen phosphate?
The IUPAC name of benzyl 7-methyloctyl hydrogen phosphate (CID 19374043) is benzyl 7-methyloctyl hydrogen phosphate.
What is the SMILES notation for benzyl 7-methyloctyl hydrogen phosphate?
The canonical SMILES for benzyl 7-methyloctyl hydrogen phosphate is CC(C)CCCCCCOP(=O)(O)OCc1ccccc1.
What is the InChIKey of benzyl 7-methyloctyl hydrogen phosphate?
The InChIKey is AKFCCDGGRZFRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O4P/c1-15(2)10-6-3-4-9-13-19-21(17,18)20-14-16-11-7-5-8-12-16/h5,7-8,11-12,15H,3-4,6,9-10,13-14H2,1-2H3,(H,17,18).
What are the key properties of benzyl 7-methyloctyl hydrogen phosphate?
benzyl 7-methyloctyl hydrogen phosphate has a molecular weight of 314.36 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-methyloctyl hydrogen phosphate is sourced from PubChem (CID 19374043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).