(6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate

C16H35O4P — CID 87344342

IUPAC(6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate
SMILESCCCCCC(CC)C(CCC)(CCCC)OP(=O)(O)O
InChIInChI=1S/C16H35O4P/c1-5-9-11-12-15(8-4)16(13-7-3,14-10-6-2)20-21(17,18)19/h15H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyAJQGLYINHNRVFY-UHFFFAOYSA-N
MW322.43 g/mol
LogP5.43
Rot. Bonds13

About (6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate

(6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate (PubChem CID 87344342) has the molecular formula C16H35O4P and a molecular weight of 322.43 g/mol. Its IUPAC name is (6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate
PubChem CID87344342
Molecular FormulaC16H35O4P
Molecular Weight322.43 g/mol
Exact Mass322.23
IUPAC Name(6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate
SMILESCCCCCC(CC)C(CCC)(CCCC)OP(=O)(O)O
InChIInChI=1S/C16H35O4P/c1-5-9-11-12-15(8-4)16(13-7-3,14-10-6-2)20-21(17,18)19/h15H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyAJQGLYINHNRVFY-UHFFFAOYSA-N
XLogP5.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.43
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

(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
CID 87097433
(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
CID 18366357
5,5-diethoxy-6-ethyltetradecane
CID 150494826
[20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate
CID 174504165
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine
CID 173439304
5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
CID 22718858
1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353
9-butyl-10-pentyloctadecan-9-ol
CID 90871150

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate?
The IUPAC name of (6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate (CID 87344342) is (6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate.
What is the SMILES notation for (6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate?
The canonical SMILES for (6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate is CCCCCC(CC)C(CCC)(CCCC)OP(=O)(O)O.
What is the InChIKey of (6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate?
The InChIKey is AJQGLYINHNRVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P/c1-5-9-11-12-15(8-4)16(13-7-3,14-10-6-2)20-21(17,18)19/h15H,5-14H2,1-4H3,(H2,17,18,19).
What are the key properties of (6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate?
(6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate has a molecular weight of 322.43 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate is sourced from PubChem (CID 87344342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).