(Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid

C11H20ClO4P — CID 15735607

IUPAC(Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid
SMILESCC(C)CP(=O)(O)C/C(=C\CCCCl)C(=O)O
InChIInChI=1S/C11H20ClO4P/c1-9(2)7-17(15,16)8-10(11(13)14)5-3-4-6-12/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)(H,15,16)/b10-5+
InChIKeyZXIBEGVAZZTUSF-BJMVGYQFSA-N
MW282.70 g/mol
LogP2.94
Rot. Bonds8

About (Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid

(Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid (PubChem CID 15735607) has the molecular formula C11H20ClO4P and a molecular weight of 282.70 g/mol. Its IUPAC name is (Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid.

Molecular Properties

Compound Name(Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid
PubChem CID15735607
Molecular FormulaC11H20ClO4P
Molecular Weight282.70 g/mol
Exact Mass282.08
IUPAC Name(Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid
SMILESCC(C)CP(=O)(O)C/C(=C\CCCCl)C(=O)O
InChIInChI=1S/C11H20ClO4P/c1-9(2)7-17(15,16)8-10(11(13)14)5-3-4-6-12/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)(H,15,16)/b10-5+
InChIKeyZXIBEGVAZZTUSF-BJMVGYQFSA-N
XLogP2.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid?
The IUPAC name of (Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid (CID 15735607) is (Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid.
What is the SMILES notation for (Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid?
The canonical SMILES for (Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid is CC(C)CP(=O)(O)C/C(=C\CCCCl)C(=O)O.
What is the InChIKey of (Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid?
The InChIKey is ZXIBEGVAZZTUSF-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H20ClO4P/c1-9(2)7-17(15,16)8-10(11(13)14)5-3-4-6-12/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)(H,15,16)/b10-5+.
What are the key properties of (Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid?
(Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid has a molecular weight of 282.70 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid is sourced from PubChem (CID 15735607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).