dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate

C13H22O4 — CID 103972693

IUPACdipropan-2-yl 2-[(E)-but-2-enyl]propanedioate
SMILESC/C=C/CC(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C13H22O4/c1-6-7-8-11(12(14)16-9(2)3)13(15)17-10(4)5/h6-7,9-11H,8H2,1-5H3/b7-6+
InChIKeySVNIHDBJLMIBHO-VOTSOKGWSA-N
MW242.31 g/mol
LogP2.47
Rot. Bonds6

About dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate

dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate (PubChem CID 103972693) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(E)-but-2-enyl]propanedioate
PubChem CID103972693
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedipropan-2-yl 2-[(E)-but-2-enyl]propanedioate
SMILESC/C=C/CC(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C13H22O4/c1-6-7-8-11(12(14)16-9(2)3)13(15)17-10(4)5/h6-7,9-11H,8H2,1-5H3/b7-6+
InChIKeySVNIHDBJLMIBHO-VOTSOKGWSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.47
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-[(Z)-but-2-enyl]propanedioate
CID 12599389
(E)-2-methylhex-4-enamide
CID 126589197
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
2-methylpropyl 2-methylhex-4-enoate
CID 141352249
5-oxo-4-propan-2-yloxycarbonylhexanoic acid
CID 156704786
2-prop-1-en-2-ylhex-4-enoic acid
CID 141270650
(E,3S,4R)-3,4-dimethyloct-6-enamide
CID 89087152
propan-2-yl (Z,2S,3S)-2-hydroxy-3-methylhex-4-enoate
CID 23256461
dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate
CID 113360241
dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate
CID 103972716
[(E)-3,4-dimethyloct-6-enyl] 2-methylpropanoate
CID 6366382
dipropan-2-yl 2-aminopropanedioate
CID 141226348

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate (CID 103972693) is dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate is C/C=C/CC(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate?
The InChIKey is SVNIHDBJLMIBHO-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-8-11(12(14)16-9(2)3)13(15)17-10(4)5/h6-7,9-11H,8H2,1-5H3/b7-6+.
What are the key properties of dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate?
dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate is sourced from PubChem (CID 103972693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).