dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate

C12H20O4 — CID 14170343

IUPACdimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
SMILESC=C[C@@H](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/t9-/m0/s1
InChIKeyVBSUTPNPNYTIOT-VIFPVBQESA-N
MW228.29 g/mol
LogP1.94
Rot. Bonds7

About dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate

dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate (PubChem CID 14170343) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
PubChem CID14170343
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
SMILESC=C[C@@H](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/t9-/m0/s1
InChIKeyVBSUTPNPNYTIOT-VIFPVBQESA-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

dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
methyl 2-acetyl-3-ethenyloctanoate
CID 132536244
dimethyl 2-octa-1,7-dien-3-ylpropanedioate
CID 134981107
methyl 2-ethenyloctanoate
CID 12739558
methyl (2S)-2-[(1S)-1-hydroxyprop-2-enyl]hexanoate
CID 10330067
methyl (2R)-2-[(1S)-1-hydroxyprop-2-enyl]hexanoate
CID 10012658
2-dodec-1-en-3-ylpropanedioic acid
CID 59411846
dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate
CID 24977021
methyl 2-(prop-2-enylamino)hexanoate
CID 62353105
diethyl 2-[5-(dimethylamino)pent-1-en-3-yl]propanedioate
CID 10564051
methyl (2S)-2-aminohexanoate
CID 7018840
methyl 2-methylsulfanylhexanoate
CID 115659192

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate (CID 14170343) is dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate is C=C[C@@H](CCCC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate?
The InChIKey is VBSUTPNPNYTIOT-VIFPVBQESA-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/t9-/m0/s1.
What are the key properties of dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate?
dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate 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-[(3R)-hept-1-en-3-yl]propanedioate is sourced from PubChem (CID 14170343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).