3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid

C12H17O2P — CID 134549069

IUPAC3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid
SMILESCP(C)C(CC1C=CC=CC=C1)C(=O)O
InChIInChI=1S/C12H17O2P/c1-15(2)11(12(13)14)9-10-7-5-3-4-6-8-10/h3-8,10-11H,9H2,1-2H3,(H,13,14)
InChIKeySCIPDHNIOUENFD-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.87
Rot. Bonds4

About 3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid

3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid (PubChem CID 134549069) has the molecular formula C12H17O2P and a molecular weight of 224.24 g/mol. Its IUPAC name is 3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid.

Molecular Properties

Compound Name3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid
PubChem CID134549069
Molecular FormulaC12H17O2P
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid
SMILESCP(C)C(CC1C=CC=CC=C1)C(=O)O
InChIInChI=1S/C12H17O2P/c1-15(2)11(12(13)14)9-10-7-5-3-4-6-8-10/h3-8,10-11H,9H2,1-2H3,(H,13,14)
InChIKeySCIPDHNIOUENFD-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2Z,4E,6Z,8E)-cyclonona-2,4,6,8-tetraen-1-yl]methyl acetate
CID 121011443
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CID 55288601
5-(5-cyclopenta-2,4-dien-1-yl-2,4-dimethylpentyl)cyclopenta-1,3-diene;nickel
CID 174412301
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CID 71339851
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2-cyclopenta-2,4-dien-1-ylethyl-di(propan-2-yl)phosphane
CID 11986560
5-(4-cyclopenta-2,4-dien-1-ylbutan-2-yl)cyclopenta-1,3-diene
CID 12685415
(2S)-2-(4-cyclopenta-2,4-dien-1-ylbutanoylamino)pentanedioic acid
CID 178075831
cyclohepta-2,4,6-triene-1-carboxylic acid
CID 10844436
(2S)-2-cyclohepta-2,4,6-trien-1-ylbutanal
CID 131069095
2-(cyclopenta-2,4-dien-1-ylamino)propanoic acid
CID 87731809
6-cyclopenta-2,4-dien-1-ylhexanoic acid
CID 12645352

Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid?
The IUPAC name of 3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid (CID 134549069) is 3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid.
What is the SMILES notation for 3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid?
The canonical SMILES for 3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid is CP(C)C(CC1C=CC=CC=C1)C(=O)O.
What is the InChIKey of 3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid?
The InChIKey is SCIPDHNIOUENFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O2P/c1-15(2)11(12(13)14)9-10-7-5-3-4-6-8-10/h3-8,10-11H,9H2,1-2H3,(H,13,14).
What are the key properties of 3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid?
3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid has a molecular weight of 224.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-2,4,6-trien-1-yl-2-dimethylphosphanylpropanoic acid is sourced from PubChem (CID 134549069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).