(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate

C17H37O4P — CID 175461912

IUPAC(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate
SMILESCCCCCC(C)C(C(C)CCCCC)C(C)OP(=O)(O)O
InChIInChI=1S/C17H37O4P/c1-6-8-10-12-14(3)17(15(4)13-11-9-7-2)16(5)21-22(18,19)20/h14-17H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyRZJQQKCBRSGDBH-UHFFFAOYSA-N
MW336.45 g/mol
LogP5.53
Rot. Bonds13

About (3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate

(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate (PubChem CID 175461912) has the molecular formula C17H37O4P and a molecular weight of 336.45 g/mol. Its IUPAC name is (3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate
PubChem CID175461912
Molecular FormulaC17H37O4P
Molecular Weight336.45 g/mol
Exact Mass336.24
IUPAC Name(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate
SMILESCCCCCC(C)C(C(C)CCCCC)C(C)OP(=O)(O)O
InChIInChI=1S/C17H37O4P/c1-6-8-10-12-14(3)17(15(4)13-11-9-7-2)16(5)21-22(18,19)20/h14-17H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyRZJQQKCBRSGDBH-UHFFFAOYSA-N
XLogP5.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 55.53
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

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CID 87532136
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potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
copper;octan-3-yl dihydrogen phosphate
CID 174493101
henicosan-4-yl dihydrogen phosphate
CID 175269897
3-butoxybutan-2-yl dihydrogen phosphate
CID 139431139
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845
7,9-dimethylpentadecan-8-ylphosphonic acid
CID 54001139
1-hexadecylsulfanylethyl dihydrogen phosphate
CID 140560713
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate
CID 87438922

Frequently Asked Questions

What is the IUPAC name of (3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate?
The IUPAC name of (3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate (CID 175461912) is (3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate?
The canonical SMILES for (3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate is CCCCCC(C)C(C(C)CCCCC)C(C)OP(=O)(O)O.
What is the InChIKey of (3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate?
The InChIKey is RZJQQKCBRSGDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37O4P/c1-6-8-10-12-14(3)17(15(4)13-11-9-7-2)16(5)21-22(18,19)20/h14-17H,6-13H2,1-5H3,(H2,18,19,20).
What are the key properties of (3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate?
(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate has a molecular weight of 336.45 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 175461912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).