(2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate

C13H29O22P5 — CID 154133865

IUPAC(2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate
SMILESCCCC(=O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(CCC)(OP(=O)(O)O)C1OP(=O)(O)O
InChIInChI=1S/C13H29O22P5/c1-3-5-7(14)30-9-8(31-36(15,16)17)10(32-37(18,19)20)12(34-39(24,25)26)13(6-4-2,35-40(27,28)29)11(9)33-38(21,22)23/h8-12H,3-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)
InChIKeyIASARDFFCINBLQ-UHFFFAOYSA-N
MW692.22 g/mol
LogP-0.73
Rot. Bonds15

About (2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate

(2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate (PubChem CID 154133865) has the molecular formula C13H29O22P5 and a molecular weight of 692.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate
PubChem CID154133865
Molecular FormulaC13H29O22P5
Molecular Weight692.22 g/mol
Exact Mass691.98
IUPAC Name(2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate
SMILESCCCC(=O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(CCC)(OP(=O)(O)O)C1OP(=O)(O)O
InChIInChI=1S/C13H29O22P5/c1-3-5-7(14)30-9-8(31-36(15,16)17)10(32-37(18,19)20)12(34-39(24,25)26)13(6-4-2,35-40(27,28)29)11(9)33-38(21,22)23/h8-12H,3-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)
InChIKeyIASARDFFCINBLQ-UHFFFAOYSA-N
XLogP-0.73
TPSA360.10 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate?
The IUPAC name of (2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate (CID 154133865) is (2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate.
What is the SMILES notation for (2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate?
The canonical SMILES for (2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate is CCCC(=O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(CCC)(OP(=O)(O)O)C1OP(=O)(O)O.
What is the InChIKey of (2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate?
The InChIKey is IASARDFFCINBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O22P5/c1-3-5-7(14)30-9-8(31-36(15,16)17)10(32-37(18,19)20)12(34-39(24,25)26)13(6-4-2,35-40(27,28)29)11(9)33-38(21,22)23/h8-12H,3-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29).
What are the key properties of (2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate?
(2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate has a molecular weight of 692.22 g/mol, XLogP of -0.73, 15 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate is sourced from PubChem (CID 154133865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).