4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one

C19H38O5P2 — CID 21341855

IUPAC4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one
SMILESC=C(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(CCOOC)OP
InChIInChI=1S/C19H38O5P2/c1-13(2)9-8-10-14(3)17(24-26)15(4)18(20)19(5,6)16(23-25)11-12-22-21-7/h14-17H,1,8-12,25-26H2,2-7H3
InChIKeyFSMCIMXBRDRVPK-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.92
Rot. Bonds15

About 4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one

4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one (PubChem CID 21341855) has the molecular formula C19H38O5P2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one.

Molecular Properties

Compound Name4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one
PubChem CID21341855
Molecular FormulaC19H38O5P2
Molecular Weight408.46 g/mol
Exact Mass408.22
IUPAC Name4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one
SMILESC=C(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(CCOOC)OP
InChIInChI=1S/C19H38O5P2/c1-13(2)9-8-10-14(3)17(24-26)15(4)18(20)19(5,6)16(23-25)11-12-22-21-7/h14-17H,1,8-12,25-26H2,2-7H3
InChIKeyFSMCIMXBRDRVPK-UHFFFAOYSA-N
XLogP4.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one?
The IUPAC name of 4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one (CID 21341855) is 4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one.
What is the SMILES notation for 4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one?
The canonical SMILES for 4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one is C=C(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(CCOOC)OP.
What is the InChIKey of 4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one?
The InChIKey is FSMCIMXBRDRVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O5P2/c1-13(2)9-8-10-14(3)17(24-26)15(4)18(20)19(5,6)16(23-25)11-12-22-21-7/h14-17H,1,8-12,25-26H2,2-7H3.
What are the key properties of 4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one?
4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one has a molecular weight of 408.46 g/mol, XLogP of 4.92, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,8,12-pentamethyl-1-methylperoxy-3,7-bis(phosphanyloxy)tridec-12-en-5-one is sourced from PubChem (CID 21341855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).