dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate

C14H21FO4 — CID 134967704

IUPACdimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
SMILESC=C[C@@H](C1CCCCC1)C(F)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H21FO4/c1-4-11(10-8-6-5-7-9-10)14(15,12(16)18-2)13(17)19-3/h4,10-11H,1,5-9H2,2-3H3/t11-/m0/s1
InChIKeyVOGBMENDBAQRRC-NSHDSACASA-N
MW272.32 g/mol
LogP2.42
Rot. Bonds5

About dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate

dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate (PubChem CID 134967704) has the molecular formula C14H21FO4 and a molecular weight of 272.32 g/mol. Its IUPAC name is dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
PubChem CID134967704
Molecular FormulaC14H21FO4
Molecular Weight272.32 g/mol
Exact Mass272.14
IUPAC Namedimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
SMILESC=C[C@@H](C1CCCCC1)C(F)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H21FO4/c1-4-11(10-8-6-5-7-9-10)14(15,12(16)18-2)13(17)19-3/h4,10-11H,1,5-9H2,2-3H3/t11-/m0/s1
InChIKeyVOGBMENDBAQRRC-NSHDSACASA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclohexen-1-yl)malonate
CID 10889207
Dimethyl 2-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate
CID 155933911
Propanedioic acid, (1-ethylbutyl)-, dimethyl ester, (R)-
CID 12989961
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
dimethyl 2-[(1R)-cyclohex-2-en-1-yl]propanedioate
CID 10867595
(s)-Dimethyl 2-(cyclohex-2-en-1-yl)malonate
CID 11117358
Dimethyl 2-(2-methylenecyclohexyl)malonate
CID 13095670
Diethyl 2-fluoro-2-hex-5-enylpropanedioate
CID 134500108
Dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
CID 585874
Diethyl (5-hexenyl)malonate
CID 10933663
Dimethyl 2-hex-5-enylpropanedioate
CID 14248108

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate?
The IUPAC name of dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate (CID 134967704) is dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate?
The canonical SMILES for dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate is C=C[C@@H](C1CCCCC1)C(F)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate?
The InChIKey is VOGBMENDBAQRRC-NSHDSACASA-N. The full InChI is InChI=1S/C14H21FO4/c1-4-11(10-8-6-5-7-9-10)14(15,12(16)18-2)13(17)19-3/h4,10-11H,1,5-9H2,2-3H3/t11-/m0/s1.
What are the key properties of dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate?
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate has a molecular weight of 272.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate is sourced from PubChem (CID 134967704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).