1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine

C15H26NO6P — CID 159083638

IUPAC1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine
SMILESCCCN.CCCP(=O)(O)C1(C(=O)O)C=CC=C(C(=O)O)C1C
InChIInChI=1S/C12H17O6P.C3H9N/c1-3-7-19(17,18)12(11(15)16)6-4-5-9(8(12)2)10(13)14;1-2-3-4/h4-6,8H,3,7H2,1-2H3,(H,13,14)(H,15,16)(H,17,18);2-4H2,1H3
InChIKeyKBDYKDKQFNGEJN-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.06
Rot. Bonds6

About 1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine

1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine (PubChem CID 159083638) has the molecular formula C15H26NO6P and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine.

Molecular Properties

Compound Name1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine
PubChem CID159083638
Molecular FormulaC15H26NO6P
Molecular Weight347.35 g/mol
Exact Mass347.15
IUPAC Name1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine
SMILESCCCN.CCCP(=O)(O)C1(C(=O)O)C=CC=C(C(=O)O)C1C
InChIInChI=1S/C12H17O6P.C3H9N/c1-3-7-19(17,18)12(11(15)16)6-4-5-9(8(12)2)10(13)14;1-2-3-4/h4-6,8H,3,7H2,1-2H3,(H,13,14)(H,15,16)(H,17,18);2-4H2,1H3
InChIKeyKBDYKDKQFNGEJN-UHFFFAOYSA-N
XLogP2.06
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine?
The IUPAC name of 1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine (CID 159083638) is 1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine.
What is the SMILES notation for 1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine?
The canonical SMILES for 1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine is CCCN.CCCP(=O)(O)C1(C(=O)O)C=CC=C(C(=O)O)C1C.
What is the InChIKey of 1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine?
The InChIKey is KBDYKDKQFNGEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O6P.C3H9N/c1-3-7-19(17,18)12(11(15)16)6-4-5-9(8(12)2)10(13)14;1-2-3-4/h4-6,8H,3,7H2,1-2H3,(H,13,14)(H,15,16)(H,17,18);2-4H2,1H3.
What are the key properties of 1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine?
1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine has a molecular weight of 347.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine is sourced from PubChem (CID 159083638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).