2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid

C16H30NO4P — CID 54408804

IUPAC2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
SMILESCCCCCC(N)P(=O)(O)CC(=CC1CCCCC1)C(=O)O
InChIInChI=1S/C16H30NO4P/c1-2-3-5-10-15(17)22(20,21)12-14(16(18)19)11-13-8-6-4-7-9-13/h11,13,15H,2-10,12,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyVSQHPNIUDBJVGT-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.71
Rot. Bonds9

About 2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid

2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid (PubChem CID 54408804) has the molecular formula C16H30NO4P and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid.

Molecular Properties

Compound Name2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
PubChem CID54408804
Molecular FormulaC16H30NO4P
Molecular Weight331.39 g/mol
Exact Mass331.19
IUPAC Name2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
SMILESCCCCCC(N)P(=O)(O)CC(=CC1CCCCC1)C(=O)O
InChIInChI=1S/C16H30NO4P/c1-2-3-5-10-15(17)22(20,21)12-14(16(18)19)11-13-8-6-4-7-9-13/h11,13,15H,2-10,12,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyVSQHPNIUDBJVGT-UHFFFAOYSA-N
XLogP3.71
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

(Z)-3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 15735587
3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 54259580
(E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
CID 67805004
ethyl (2E)-2-(cyclohexylmethylidene)hexanoate
CID 10752447
N-[1-aminohexyl(ethoxy)phosphoryl]cyclohexanamine
CID 67015467
1-cycloheptylheptan-1-amine
CID 65399314
2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid
CID 173093496
3-(cyclobutylmethylidene)octan-2-one
CID 68528900
(2E)-2-(cyclohexylmethylidene)-N-phenyloctanamide
CID 15687746
1-cycloheptylheptan-2-amine
CID 115837607
2-cyclohexyldecanoic acid
CID 19004831
butyl 3-cyclohexyl-2-methylprop-2-enoate
CID 67443261

Frequently Asked Questions

What is the IUPAC name of 2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid?
The IUPAC name of 2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid (CID 54408804) is 2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid.
What is the SMILES notation for 2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid?
The canonical SMILES for 2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid is CCCCCC(N)P(=O)(O)CC(=CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid?
The InChIKey is VSQHPNIUDBJVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30NO4P/c1-2-3-5-10-15(17)22(20,21)12-14(16(18)19)11-13-8-6-4-7-9-13/h11,13,15H,2-10,12,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid?
2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid is sourced from PubChem (CID 54408804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).