(Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid

C12H19O4P — CID 15735610

IUPAC(Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid
SMILESCC1(C)CC1P(=O)(O)C/C(=C\C1CC1)C(=O)O
InChIInChI=1S/C12H19O4P/c1-12(2)6-10(12)17(15,16)7-9(11(13)14)5-8-3-4-8/h5,8,10H,3-4,6-7H2,1-2H3,(H,13,14)(H,15,16)/b9-5+
InChIKeyNBXLEWREZWVSKJ-WEVVVXLNSA-N
MW258.25 g/mol
LogP2.48
Rot. Bonds5

About (Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid

(Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid (PubChem CID 15735610) has the molecular formula C12H19O4P and a molecular weight of 258.25 g/mol. Its IUPAC name is (Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid
PubChem CID15735610
Molecular FormulaC12H19O4P
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name(Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid
SMILESCC1(C)CC1P(=O)(O)C/C(=C\C1CC1)C(=O)O
InChIInChI=1S/C12H19O4P/c1-12(2)6-10(12)17(15,16)7-9(11(13)14)5-8-3-4-8/h5,8,10H,3-4,6-7H2,1-2H3,(H,13,14)(H,15,16)/b9-5+
InChIKeyNBXLEWREZWVSKJ-WEVVVXLNSA-N
XLogP2.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.48
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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Related Compounds

(Z)-3-cyclohexyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid
CID 15735595
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid
CID 15735597
(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid
CID 15735598
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid
CID 15735601
(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid
CID 15735602
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylpent-2-enoic acid
CID 15735603
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoic acid
CID 15735604
(Z)-3-cyclopropyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 15735605
(E)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid
CID 20072623
(E)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoic acid
CID 20072631
(Z)-5-cyclopropyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]pent-2-enoic acid
CID 20072676
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid
CID 21611255

Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid (CID 15735610) is (Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid is CC1(C)CC1P(=O)(O)C/C(=C\C1CC1)C(=O)O.
What is the InChIKey of (Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid?
The InChIKey is NBXLEWREZWVSKJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H19O4P/c1-12(2)6-10(12)17(15,16)7-9(11(13)14)5-8-3-4-8/h5,8,10H,3-4,6-7H2,1-2H3,(H,13,14)(H,15,16)/b9-5+.
What are the key properties of (Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid?
(Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid has a molecular weight of 258.25 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid is sourced from PubChem (CID 15735610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).