(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate

C18H39O4P — CID 87097433

IUPAC(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
SMILESCCCCCC(CCCCC)C(C)(CCCCC)OP(=O)(O)O
InChIInChI=1S/C18H39O4P/c1-5-8-11-14-17(15-12-9-6-2)18(4,16-13-10-7-3)22-23(19,20)21/h17H,5-16H2,1-4H3,(H2,19,20,21)
InChIKeyZPGGOIVVFIWALF-UHFFFAOYSA-N
MW350.48 g/mol
LogP6.21
Rot. Bonds15

About (6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate

(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate (PubChem CID 87097433) has the molecular formula C18H39O4P and a molecular weight of 350.48 g/mol. Its IUPAC name is (6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
PubChem CID87097433
Molecular FormulaC18H39O4P
Molecular Weight350.48 g/mol
Exact Mass350.26
IUPAC Name(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
SMILESCCCCCC(CCCCC)C(C)(CCCCC)OP(=O)(O)O
InChIInChI=1S/C18H39O4P/c1-5-8-11-14-17(15-12-9-6-2)18(4,16-13-10-7-3)22-23(19,20)21/h17H,5-16H2,1-4H3,(H2,19,20,21)
InChIKeyZPGGOIVVFIWALF-UHFFFAOYSA-N
XLogP6.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950
(6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate
CID 87344342
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
CID 18366357
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid
CID 139415571
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)
CID 153423862
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
CID 22718858

Frequently Asked Questions

What is the IUPAC name of (6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate?
The IUPAC name of (6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate (CID 87097433) is (6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate.
What is the SMILES notation for (6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate?
The canonical SMILES for (6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate is CCCCCC(CCCCC)C(C)(CCCCC)OP(=O)(O)O.
What is the InChIKey of (6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate?
The InChIKey is ZPGGOIVVFIWALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O4P/c1-5-8-11-14-17(15-12-9-6-2)18(4,16-13-10-7-3)22-23(19,20)21/h17H,5-16H2,1-4H3,(H2,19,20,21).
What are the key properties of (6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate?
(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate has a molecular weight of 350.48 g/mol, XLogP of 6.21, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate is sourced from PubChem (CID 87097433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).