[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid

C16H35NO8P2 — CID 53248987

IUPAC[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESCCCCCCCCCCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C16H35NO8P2/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19,26(20,21)22)27(23,24)25/h19H,2-14H2,1H3,(H,17,18)(H2,20,21,22)(H2,23,24,25)
InChIKeyMPEMXRLOBDGACK-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.81
Rot. Bonds16

About [4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid

[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 53248987) has the molecular formula C16H35NO8P2 and a molecular weight of 431.40 g/mol. Its IUPAC name is [4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
PubChem CID53248987
Molecular FormulaC16H35NO8P2
Molecular Weight431.40 g/mol
Exact Mass431.18
IUPAC Name[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESCCCCCCCCCCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C16H35NO8P2/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19,26(20,21)22)27(23,24)25/h19H,2-14H2,1H3,(H,17,18)(H2,20,21,22)(H2,23,24,25)
InChIKeyMPEMXRLOBDGACK-UHFFFAOYSA-N
XLogP2.81
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 52.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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

N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[3-(triacontanoylamino)propyl]triacontanamide
CID 89373214
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886

Frequently Asked Questions

What is the IUPAC name of [4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 53248987) is [4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid is CCCCCCCCCCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The InChIKey is MPEMXRLOBDGACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO8P2/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19,26(20,21)22)27(23,24)25/h19H,2-14H2,1H3,(H,17,18)(H2,20,21,22)(H2,23,24,25).
What are the key properties of [4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 431.40 g/mol, XLogP of 2.81, 16 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 53248987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).