[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate

C14H29Cl2O4P — CID 22718858

IUPAC[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
SMILESCCCCCCCC(OP(=O)(O)O)(C(Cl)CC)C(Cl)CC
InChIInChI=1S/C14H29Cl2O4P/c1-4-7-8-9-10-11-14(12(15)5-2,13(16)6-3)20-21(17,18)19/h12-13H,4-11H2,1-3H3,(H2,17,18,19)
InChIKeyXABTUCMJXFVBIA-UHFFFAOYSA-N
MW363.26 g/mol
LogP5.23
Rot. Bonds12

About [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate

[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate (PubChem CID 22718858) has the molecular formula C14H29Cl2O4P and a molecular weight of 363.26 g/mol. Its IUPAC name is [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
PubChem CID22718858
Molecular FormulaC14H29Cl2O4P
Molecular Weight363.26 g/mol
Exact Mass362.12
IUPAC Name[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
SMILESCCCCCCCC(OP(=O)(O)O)(C(Cl)CC)C(Cl)CC
InChIInChI=1S/C14H29Cl2O4P/c1-4-7-8-9-10-11-14(12(15)5-2,13(16)6-3)20-21(17,18)19/h12-13H,4-11H2,1-3H3,(H2,17,18,19)
InChIKeyXABTUCMJXFVBIA-UHFFFAOYSA-N
XLogP5.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.26
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate
CID 21125713
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
CID 87097433
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium
CID 23181608
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
decane;phosphono dihydrogen phosphate
CID 157375636
(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
CID 18366357
hexakis(decane);hydroxy dihydrogen phosphate
CID 173398841
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate?
The IUPAC name of [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate (CID 22718858) is [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate.
What is the SMILES notation for [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate?
The canonical SMILES for [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate is CCCCCCCC(OP(=O)(O)O)(C(Cl)CC)C(Cl)CC.
What is the InChIKey of [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate?
The InChIKey is XABTUCMJXFVBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29Cl2O4P/c1-4-7-8-9-10-11-14(12(15)5-2,13(16)6-3)20-21(17,18)19/h12-13H,4-11H2,1-3H3,(H2,17,18,19).
What are the key properties of [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate?
[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate has a molecular weight of 363.26 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 22718858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).