dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate

C12H18O4 — CID 14970724

IUPACdimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CCCCC1
InChIInChI=1S/C12H18O4/c1-15-11(13)10(12(14)16-2)9-7-5-3-4-6-8-9/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-/m1/s1
InChIKeyJTQQATOOUUXNRD-SECBINFHSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds3

About dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate

dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate (PubChem CID 14970724) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate
PubChem CID14970724
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CCCCC1
InChIInChI=1S/C12H18O4/c1-15-11(13)10(12(14)16-2)9-7-5-3-4-6-8-9/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-/m1/s1
InChIKeyJTQQATOOUUXNRD-SECBINFHSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
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

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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
Methyl hydnocarpate
CID 329670
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
Propanedioic acid, (1-ethylbutyl)-, dimethyl ester, (R)-
CID 12989961
ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate
CID 24881638
Diethyl 2-(2-ethenylcyclohex-2-en-1-yl)propanedioate
CID 101490379
dimethyl (4aS,9aS)-1,2,4,4a,7,8,9,9a-octahydrobenzo[7]annulene-3,3-dicarboxylate
CID 101945246
diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate
CID 134951192

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate (CID 14970724) is dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=CCCCC1.
What is the InChIKey of dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate?
The InChIKey is JTQQATOOUUXNRD-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O4/c1-15-11(13)10(12(14)16-2)9-7-5-3-4-6-8-9/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate?
dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-cyclohept-2-en-1-yl]propanedioate is sourced from PubChem (CID 14970724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).