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

C16H29O4P — CID 15735592

IUPAC(E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid
SMILESCCCCCCP(=O)(O)C/C(=C/C1CCCCC1)C(=O)O
InChIInChI=1S/C16H29O4P/c1-2-3-4-8-11-21(19,20)13-15(16(17)18)12-14-9-6-5-7-10-14/h12,14H,2-11,13H2,1H3,(H,17,18)(H,19,20)/b15-12-
InChIKeyZSQAPAFNOMJOHQ-QINSGFPZSA-N
MW316.38 g/mol
LogP4.43
Rot. Bonds9

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

(E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid (PubChem CID 15735592) has the molecular formula C16H29O4P and a molecular weight of 316.38 g/mol. Its IUPAC name is (E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid
PubChem CID15735592
Molecular FormulaC16H29O4P
Molecular Weight316.38 g/mol
Exact Mass316.18
IUPAC Name(E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid
SMILESCCCCCCP(=O)(O)C/C(=C/C1CCCCC1)C(=O)O
InChIInChI=1S/C16H29O4P/c1-2-3-4-8-11-21(19,20)13-15(16(17)18)12-14-9-6-5-7-10-14/h12,14H,2-11,13H2,1H3,(H,17,18)(H,19,20)/b15-12-
InChIKeyZSQAPAFNOMJOHQ-QINSGFPZSA-N
XLogP4.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid (CID 15735592) is (E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid is CCCCCCP(=O)(O)C/C(=C/C1CCCCC1)C(=O)O.
What is the InChIKey of (E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid?
The InChIKey is ZSQAPAFNOMJOHQ-QINSGFPZSA-N. The full InChI is InChI=1S/C16H29O4P/c1-2-3-4-8-11-21(19,20)13-15(16(17)18)12-14-9-6-5-7-10-14/h12,14H,2-11,13H2,1H3,(H,17,18)(H,19,20)/b15-12-.
What are the key properties of (E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid?
(E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid has a molecular weight of 316.38 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid is sourced from PubChem (CID 15735592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).