dimethyl 2-hept-1-en-3-ylpropanedioate

C12H20O4 — CID 14170342

IUPACdimethyl 2-hept-1-en-3-ylpropanedioate
SMILESC=CC(CCCC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O4/c1-5-7-8-9(6-2)10(11(13)15-3)12(14)16-4/h6,9-10H,2,5,7-8H2,1,3-4H3
InChIKeyVBSUTPNPNYTIOT-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.94
Rot. Bonds7

About dimethyl 2-hept-1-en-3-ylpropanedioate

dimethyl 2-hept-1-en-3-ylpropanedioate (PubChem CID 14170342) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dimethyl 2-hept-1-en-3-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-hept-1-en-3-ylpropanedioate
PubChem CID14170342
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedimethyl 2-hept-1-en-3-ylpropanedioate
SMILESC=CC(CCCC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O4/c1-5-7-8-9(6-2)10(11(13)15-3)12(14)16-4/h6,9-10H,2,5,7-8H2,1,3-4H3
InChIKeyVBSUTPNPNYTIOT-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.94
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 (1-methylbutyl)allylmalonate
CID 95451
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
Dimethyl 2-pent-4-enylpropanedioate
CID 13356533
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate
CID 155933911
Propanedioic acid, (1-ethylbutyl)-, dimethyl ester, (R)-
CID 12989961
Diethyl 2-(2-ethenylcyclohex-2-en-1-yl)propanedioate
CID 101490379
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-pent-1-en-3-ylpropanedioate
CID 13003954

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hept-1-en-3-ylpropanedioate?
The IUPAC name of dimethyl 2-hept-1-en-3-ylpropanedioate (CID 14170342) is dimethyl 2-hept-1-en-3-ylpropanedioate.
What is the SMILES notation for dimethyl 2-hept-1-en-3-ylpropanedioate?
The canonical SMILES for dimethyl 2-hept-1-en-3-ylpropanedioate is C=CC(CCCC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-hept-1-en-3-ylpropanedioate?
The InChIKey is VBSUTPNPNYTIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-7-8-9(6-2)10(11(13)15-3)12(14)16-4/h6,9-10H,2,5,7-8H2,1,3-4H3.
What are the key properties of dimethyl 2-hept-1-en-3-ylpropanedioate?
dimethyl 2-hept-1-en-3-ylpropanedioate has a molecular weight of 228.29 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hept-1-en-3-ylpropanedioate is sourced from PubChem (CID 14170342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).