2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid

C16H27O4P — CID 67804026

IUPAC2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid
SMILESCCOP(=O)(CC(=CC1CC1)C(=O)O)CC1CCCCC1
InChIInChI=1S/C16H27O4P/c1-2-20-21(19,11-14-6-4-3-5-7-14)12-15(16(17)18)10-13-8-9-13/h10,13-14H,2-9,11-12H2,1H3,(H,17,18)
InChIKeyVVRHGIJRGTUUPA-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.30
Rot. Bonds8

About 2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid

2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid (PubChem CID 67804026) has the molecular formula C16H27O4P and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid.

Molecular Properties

Compound Name2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid
PubChem CID67804026
Molecular FormulaC16H27O4P
Molecular Weight314.36 g/mol
Exact Mass314.16
IUPAC Name2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid
SMILESCCOP(=O)(CC(=CC1CC1)C(=O)O)CC1CCCCC1
InChIInChI=1S/C16H27O4P/c1-2-20-21(19,11-14-6-4-3-5-7-14)12-15(16(17)18)10-13-8-9-13/h10,13-14H,2-9,11-12H2,1H3,(H,17,18)
InChIKeyVVRHGIJRGTUUPA-UHFFFAOYSA-N
XLogP4.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoate
CID 15735578
(E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
CID 67805004
(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
(2S)-1-amino-3-[cyclohexylmethyl(ethoxy)phosphoryl]propan-2-ol
CID 10061302
2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
CID 54408804
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
N-cyclohexyl-2-diethoxyphosphorylacetamide
CID 88915385
[1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane
CID 129364277
[[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate
CID 68719402
ethyl (2E)-2-(cyclohexylmethylidene)hexanoate
CID 10752447
(2-carboxy-3-cyclohexylprop-2-enyl)-(2-hydroxypropan-2-yl)-oxophosphanium
CID 57294645

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid?
The IUPAC name of 2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid (CID 67804026) is 2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid.
What is the SMILES notation for 2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid?
The canonical SMILES for 2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid is CCOP(=O)(CC(=CC1CC1)C(=O)O)CC1CCCCC1.
What is the InChIKey of 2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid?
The InChIKey is VVRHGIJRGTUUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O4P/c1-2-20-21(19,11-14-6-4-3-5-7-14)12-15(16(17)18)10-13-8-9-13/h10,13-14H,2-9,11-12H2,1H3,(H,17,18).
What are the key properties of 2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid?
2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid has a molecular weight of 314.36 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid is sourced from PubChem (CID 67804026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).