2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid

C12H18F2O4 — CID 175331582

IUPAC2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid
SMILESCC=CC(C(C)(C)C)C(C(=O)O)(C(=O)O)C(F)F
InChIInChI=1S/C12H18F2O4/c1-5-6-7(11(2,3)4)12(8(13)14,9(15)16)10(17)18/h5-8H,1-4H3,(H,15,16)(H,17,18)
InChIKeyCVAHNIDEGAEIOR-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.65
Rot. Bonds5

About 2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid

2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid (PubChem CID 175331582) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid
PubChem CID175331582
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid
SMILESCC=CC(C(C)(C)C)C(C(=O)O)(C(=O)O)C(F)F
InChIInChI=1S/C12H18F2O4/c1-5-6-7(11(2,3)4)12(8(13)14,9(15)16)10(17)18/h5-8H,1-4H3,(H,15,16)(H,17,18)
InChIKeyCVAHNIDEGAEIOR-UHFFFAOYSA-N
XLogP2.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 14245368
diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate
CID 101252472
2-Carboxy 2-difluoromethyl 5-hexenoic acid
CID 13273322
2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
CID 20304299
(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
CID 22820056
2,2-Dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1,1-dicarboxylic acid
CID 53896577
cis-(1R,3R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54107651
2,2-Dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54107652
3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid
CID 56985552
(1S)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylic acid
CID 66824277
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
CID 66824291
2,2-dimethyl-3-[(Z)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
CID 66824292

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid?
The IUPAC name of 2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid (CID 175331582) is 2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid.
What is the SMILES notation for 2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid?
The canonical SMILES for 2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid is CC=CC(C(C)(C)C)C(C(=O)O)(C(=O)O)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid?
The InChIKey is CVAHNIDEGAEIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-5-6-7(11(2,3)4)12(8(13)14,9(15)16)10(17)18/h5-8H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid?
2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid has a molecular weight of 264.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-2-(2,2-dimethylhex-4-en-3-yl)propanedioic acid is sourced from PubChem (CID 175331582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).