2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid

C10H22O10P2 — CID 175467013

IUPAC2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid
SMILESCC(C)=CC1C(C(=O)O)C1(C)C.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H16O2.2H3O4P/c1-6(2)5-7-8(9(11)12)10(7,3)4;2*1-5(2,3)4/h5,7-8H,1-4H3,(H,11,12);2*(H3,1,2,3,4)
InChIKeyMYXVBFBOFBQTFF-UHFFFAOYSA-N
MW364.22 g/mol
LogP0.45
Rot. Bonds2

About 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid

2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid (PubChem CID 175467013) has the molecular formula C10H22O10P2 and a molecular weight of 364.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid
PubChem CID175467013
Molecular FormulaC10H22O10P2
Molecular Weight364.22 g/mol
Exact Mass364.07
IUPAC Name2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid
SMILESCC(C)=CC1C(C(=O)O)C1(C)C.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H16O2.2H3O4P/c1-6(2)5-7-8(9(11)12)10(7,3)4;2*1-5(2,3)4/h5,7-8H,1-4H3,(H,11,12);2*(H3,1,2,3,4)
InChIKeyMYXVBFBOFBQTFF-UHFFFAOYSA-N
XLogP0.45
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.22
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[3,3,3-trideuterio-2-(trideuteriomethyl)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 169436440
3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 163472369
cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87498883
CID 170844573
CID 170844573
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 54065526
cis-(1R,3R)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572550
trans-(1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572549
2-deuterio-1-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-2-methylpropan-1-one
CID 10584021
cis-(1R,3R)-2,2-dimethyl-3-(2-methylpenta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 88778593
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid?
The IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid (CID 175467013) is 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid is CC(C)=CC1C(C(=O)O)C1(C)C.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid?
The InChIKey is MYXVBFBOFBQTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.2H3O4P/c1-6(2)5-7-8(9(11)12)10(7,3)4;2*1-5(2,3)4/h5,7-8H,1-4H3,(H,11,12);2*(H3,1,2,3,4).
What are the key properties of 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid?
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid has a molecular weight of 364.22 g/mol, XLogP of 0.45, 2 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid is sourced from PubChem (CID 175467013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).