dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate

C17H28O4 — CID 166006092

IUPACdimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate
SMILESCC/C=C\CCC(CC/C=C\CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H28O4/c1-5-7-9-11-13-17(15(18)20-3,16(19)21-4)14-12-10-8-6-2/h7-10H,5-6,11-14H2,1-4H3/b9-7-,10-8-
InChIKeyWTLAVNABIYINCY-XOHWUJONSA-N
MW296.41 g/mol
LogP3.81
Rot. Bonds10

About dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate

dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate (PubChem CID 166006092) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate
PubChem CID166006092
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namedimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate
SMILESCC/C=C\CCC(CC/C=C\CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H28O4/c1-5-7-9-11-13-17(15(18)20-3,16(19)21-4)14-12-10-8-6-2/h7-10H,5-6,11-14H2,1-4H3/b9-7-,10-8-
InChIKeyWTLAVNABIYINCY-XOHWUJONSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.81
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 2,2-bis(hex-3-enyl)propanedioate
CID 139700137
dimethyl 2-[(E)-pent-2-enyl]-2-pent-4-enylpropanedioate
CID 132916406
hex-3-enyl 2,2-dimethylpropanoate
CID 3019988
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
2,2-dimethyloct-5-enamide
CID 174985624
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
3-methylnon-6-en-3-yl acetate
CID 131887994
methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate
CID 123930486
methyl 3-oxonon-6-enoate
CID 54100813
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
CID 22364631

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate (CID 166006092) is dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate is CC/C=C\CCC(CC/C=C\CC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate?
The InChIKey is WTLAVNABIYINCY-XOHWUJONSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-7-9-11-13-17(15(18)20-3,16(19)21-4)14-12-10-8-6-2/h7-10H,5-6,11-14H2,1-4H3/b9-7-,10-8-.
What are the key properties of dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate?
dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate is sourced from PubChem (CID 166006092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).