[4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid

C9H18NO4P — CID 87404848

IUPAC[4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid
SMILESC=CC(=O)NC(C)(C)CCCP(=O)(O)O
InChIInChI=1S/C9H18NO4P/c1-4-8(11)10-9(2,3)6-5-7-15(12,13)14/h4H,1,5-7H2,2-3H3,(H,10,11)(H2,12,13,14)
InChIKeyIBPODGTWRYZMBB-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.03
Rot. Bonds6

About [4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid

[4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid (PubChem CID 87404848) has the molecular formula C9H18NO4P and a molecular weight of 235.22 g/mol. Its IUPAC name is [4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid.

Molecular Properties

Compound Name[4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid
PubChem CID87404848
Molecular FormulaC9H18NO4P
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name[4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid
SMILESC=CC(=O)NC(C)(C)CCCP(=O)(O)O
InChIInChI=1S/C9H18NO4P/c1-4-8(11)10-9(2,3)6-5-7-15(12,13)14/h4H,1,5-7H2,2-3H3,(H,10,11)(H2,12,13,14)
InChIKeyIBPODGTWRYZMBB-UHFFFAOYSA-N
XLogP1.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid?
The IUPAC name of [4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid (CID 87404848) is [4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid.
What is the SMILES notation for [4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid?
The canonical SMILES for [4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid is C=CC(=O)NC(C)(C)CCCP(=O)(O)O.
What is the InChIKey of [4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid?
The InChIKey is IBPODGTWRYZMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4P/c1-4-8(11)10-9(2,3)6-5-7-15(12,13)14/h4H,1,5-7H2,2-3H3,(H,10,11)(H2,12,13,14).
What are the key properties of [4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid?
[4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid has a molecular weight of 235.22 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid is sourced from PubChem (CID 87404848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).