[1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid

C29H58NO4P — CID 67782005

IUPAC[1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC1CC1(C(O)CN(C)C)P(=O)(O)O
InChIInChI=1S/C29H58NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25-29(27,35(32,33)34)28(31)26-30(2)3/h11-12,27-28,31H,4-10,13-26H2,1-3H3,(H2,32,33,34)/b12-11-
InChIKeyWYWYWNNHWMFZAU-QXMHVHEDSA-N
MW515.76 g/mol
LogP7.83
Rot. Bonds24

About [1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid

[1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid (PubChem CID 67782005) has the molecular formula C29H58NO4P and a molecular weight of 515.76 g/mol. Its IUPAC name is [1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid
PubChem CID67782005
Molecular FormulaC29H58NO4P
Molecular Weight515.76 g/mol
Exact Mass515.41
IUPAC Name[1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC1CC1(C(O)CN(C)C)P(=O)(O)O
InChIInChI=1S/C29H58NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25-29(27,35(32,33)34)28(31)26-30(2)3/h11-12,27-28,31H,4-10,13-26H2,1-3H3,(H2,32,33,34)/b12-11-
InChIKeyWYWYWNNHWMFZAU-QXMHVHEDSA-N
XLogP7.83
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid?
The IUPAC name of [1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid (CID 67782005) is [1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid.
What is the SMILES notation for [1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid?
The canonical SMILES for [1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid is CCCCCCCC/C=C\CCCCCCCCCCCCC1CC1(C(O)CN(C)C)P(=O)(O)O.
What is the InChIKey of [1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid?
The InChIKey is WYWYWNNHWMFZAU-QXMHVHEDSA-N. The full InChI is InChI=1S/C29H58NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25-29(27,35(32,33)34)28(31)26-30(2)3/h11-12,27-28,31H,4-10,13-26H2,1-3H3,(H2,32,33,34)/b12-11-.
What are the key properties of [1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid?
[1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid has a molecular weight of 515.76 g/mol, XLogP of 7.83, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)-1-hydroxyethyl]-2-[(Z)-docos-13-enyl]cyclopropyl]phosphonic acid is sourced from PubChem (CID 67782005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).