(1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate

C20H37O4P — CID 175269904

IUPAC(1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate
SMILESCCCCCCCCCCCCOP(=O)(O)OC1(C)C=CC=CC1C
InChIInChI=1S/C20H37O4P/c1-4-5-6-7-8-9-10-11-12-15-18-23-25(21,22)24-20(3)17-14-13-16-19(20)2/h13-14,16-17,19H,4-12,15,18H2,1-3H3,(H,21,22)
InChIKeyPGSLMBAVROLPNC-UHFFFAOYSA-N
MW372.49 g/mol
LogP6.56
Rot. Bonds14

About (1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate

(1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate (PubChem CID 175269904) has the molecular formula C20H37O4P and a molecular weight of 372.49 g/mol. Its IUPAC name is (1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate.

Molecular Properties

Compound Name(1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate
PubChem CID175269904
Molecular FormulaC20H37O4P
Molecular Weight372.49 g/mol
Exact Mass372.24
IUPAC Name(1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate
SMILESCCCCCCCCCCCCOP(=O)(O)OC1(C)C=CC=CC1C
InChIInChI=1S/C20H37O4P/c1-4-5-6-7-8-9-10-11-12-15-18-23-25(21,22)24-20(3)17-14-13-16-19(20)2/h13-14,16-17,19H,4-12,15,18H2,1-3H3,(H,21,22)
InChIKeyPGSLMBAVROLPNC-UHFFFAOYSA-N
XLogP6.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 56.56
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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)
CID 174357558

Frequently Asked Questions

What is the IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate?
The IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate (CID 175269904) is (1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate.
What is the SMILES notation for (1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate?
The canonical SMILES for (1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate is CCCCCCCCCCCCOP(=O)(O)OC1(C)C=CC=CC1C.
What is the InChIKey of (1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate?
The InChIKey is PGSLMBAVROLPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37O4P/c1-4-5-6-7-8-9-10-11-12-15-18-23-25(21,22)24-20(3)17-14-13-16-19(20)2/h13-14,16-17,19H,4-12,15,18H2,1-3H3,(H,21,22).
What are the key properties of (1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate?
(1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate has a molecular weight of 372.49 g/mol, XLogP of 6.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate is sourced from PubChem (CID 175269904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).