ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate

C26H51O5P — CID 173180077

IUPACethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC=C1CCC(OCCOP(=O)(O)OCC)CC1
InChIInChI=1S/C26H51O5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)29-23-24-31-32(27,28)30-4-2/h18,26H,3-17,19-24H2,1-2H3,(H,27,28)/b25-18-
InChIKeyPEUZKOORAFKCRL-BWAHOGKJSA-N
MW474.66 g/mol
LogP8.51
Rot. Bonds21

About ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate

ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate (PubChem CID 173180077) has the molecular formula C26H51O5P and a molecular weight of 474.66 g/mol. Its IUPAC name is ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate.

Molecular Properties

Compound Nameethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate
PubChem CID173180077
Molecular FormulaC26H51O5P
Molecular Weight474.66 g/mol
Exact Mass474.35
IUPAC Nameethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC=C1CCC(OCCOP(=O)(O)OCC)CC1
InChIInChI=1S/C26H51O5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)29-23-24-31-32(27,28)30-4-2/h18,26H,3-17,19-24H2,1-2H3,(H,27,28)/b25-18-
InChIKeyPEUZKOORAFKCRL-BWAHOGKJSA-N
XLogP8.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate
CID 10347339
2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 66659213
1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 66659325
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
heptadecylidenecyclopropane
CID 19760704
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
dodecylidenecyclobutane
CID 176570971
didodecyl hydrogen phosphate;nickel
CID 87136164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate?
The IUPAC name of ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate (CID 173180077) is ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate.
What is the SMILES notation for ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate?
The canonical SMILES for ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate is CCCCCCCCCCCCCCCC=C1CCC(OCCOP(=O)(O)OCC)CC1.
What is the InChIKey of ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate?
The InChIKey is PEUZKOORAFKCRL-BWAHOGKJSA-N. The full InChI is InChI=1S/C26H51O5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)29-23-24-31-32(27,28)30-4-2/h18,26H,3-17,19-24H2,1-2H3,(H,27,28)/b25-18-.
What are the key properties of ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate?
ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate has a molecular weight of 474.66 g/mol, XLogP of 8.51, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hexadecylidenecyclohexyl)oxyethyl hydrogen phosphate is sourced from PubChem (CID 173180077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).