3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid

C14H25O4P — CID 54259580

IUPAC3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
SMILESCC(C)CP(=O)(O)CC(=CC1CCCCC1)C(=O)O
InChIInChI=1S/C14H25O4P/c1-11(2)9-19(17,18)10-13(14(15)16)8-12-6-4-3-5-7-12/h8,11-12H,3-7,9-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRCNSPZDCSGEQAQ-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.50
Rot. Bonds6

About 3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid

3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid (PubChem CID 54259580) has the molecular formula C14H25O4P and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
PubChem CID54259580
Molecular FormulaC14H25O4P
Molecular Weight288.32 g/mol
Exact Mass288.15
IUPAC Name3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
SMILESCC(C)CP(=O)(O)CC(=CC1CCCCC1)C(=O)O
InChIInChI=1S/C14H25O4P/c1-11(2)9-19(17,18)10-13(14(15)16)8-12-6-4-3-5-7-12/h8,11-12H,3-7,9-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRCNSPZDCSGEQAQ-UHFFFAOYSA-N
XLogP3.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.50
H-Bond Donors ≤ 52
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 3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid?
The IUPAC name of 3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid (CID 54259580) is 3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid?
The canonical SMILES for 3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid is CC(C)CP(=O)(O)CC(=CC1CCCCC1)C(=O)O.
What is the InChIKey of 3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid?
The InChIKey is RCNSPZDCSGEQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O4P/c1-11(2)9-19(17,18)10-13(14(15)16)8-12-6-4-3-5-7-12/h8,11-12H,3-7,9-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid?
3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid is sourced from PubChem (CID 54259580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).