dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate

C14H22O4 — CID 11448184

IUPACdimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate
SMILESCCCC[C@H]1C=CC[C@H]1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O4/c1-4-5-7-10-8-6-9-11(10)12(13(15)17-2)14(16)18-3/h6,8,10-12H,4-5,7,9H2,1-3H3/t10-,11+/m0/s1
InChIKeyPGJMPYJZEORAAW-WDEREUQCSA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds6

About dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate

dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate (PubChem CID 11448184) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate
PubChem CID11448184
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate
SMILESCCCC[C@H]1C=CC[C@H]1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O4/c1-4-5-7-10-8-6-9-11(10)12(13(15)17-2)14(16)18-3/h6,8,10-12H,4-5,7,9H2,1-3H3/t10-,11+/m0/s1
InChIKeyPGJMPYJZEORAAW-WDEREUQCSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.33
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

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Methyl (E)-14-methylhexadec-8-enoate
CID 6436648
Methyl (Z)-14-methylhexadec-8-enoate
CID 20838712
2-Cyclooct-4-enyl-malonic acid
CID 44362038
(1R,2S)-2-Hexadecyl-5-oxo-cyclopent-3-enecarboxylic acid methyl ester
CID 44386753
Methyl hydnocarpate
CID 329670
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
Methyl chaulmoograte
CID 21116634
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
Propanedioic acid, (1-ethylbutyl)-, dimethyl ester, (R)-
CID 12989961
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate (CID 11448184) is dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate is CCCC[C@H]1C=CC[C@H]1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate?
The InChIKey is PGJMPYJZEORAAW-WDEREUQCSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-5-7-10-8-6-9-11(10)12(13(15)17-2)14(16)18-3/h6,8,10-12H,4-5,7,9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate?
dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate is sourced from PubChem (CID 11448184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).