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

C11H18O4 — CID 12989961

IUPACdimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
SMILESC=C[C@@H](CCC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-7-8(6-2)9(10(12)14-3)11(13)15-4/h6,8-9H,2,5,7H2,1,3-4H3/t8-/m0/s1
InChIKeyXGQPKEJIGZSXDJ-QMMMGPOBSA-N
MW214.26 g/mol
LogP1.55
Rot. Bonds6

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

dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate (PubChem CID 12989961) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
PubChem CID12989961
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
SMILESC=C[C@@H](CCC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-7-8(6-2)9(10(12)14-3)11(13)15-4/h6,8-9H,2,5,7H2,1,3-4H3/t8-/m0/s1
InChIKeyXGQPKEJIGZSXDJ-QMMMGPOBSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate (CID 12989961) is dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate is C=C[C@@H](CCC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate?
The InChIKey is XGQPKEJIGZSXDJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-7-8(6-2)9(10(12)14-3)11(13)15-4/h6,8-9H,2,5,7H2,1,3-4H3/t8-/m0/s1.
What are the key properties of dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate?
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate is sourced from PubChem (CID 12989961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).