diethyl 2-(5-methylhex-4-enyl)propanedioate

C14H24O4 — CID 10999682

IUPACdiethyl 2-(5-methylhex-4-enyl)propanedioate
SMILESCCOC(=O)C(CCCC=C(C)C)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-5-17-13(15)12(14(16)18-6-2)10-8-7-9-11(3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyCHKHSSBGPFROAV-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds8

About diethyl 2-(5-methylhex-4-enyl)propanedioate

diethyl 2-(5-methylhex-4-enyl)propanedioate (PubChem CID 10999682) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is diethyl 2-(5-methylhex-4-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-methylhex-4-enyl)propanedioate
PubChem CID10999682
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namediethyl 2-(5-methylhex-4-enyl)propanedioate
SMILESCCOC(=O)C(CCCC=C(C)C)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-5-17-13(15)12(14(16)18-6-2)10-8-7-9-11(3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyCHKHSSBGPFROAV-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate
CID 11108854
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
ethane;ethyl 2-acetylhexanoate
CID 90770730
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
ethyl 2-acetyltridecanoate
CID 539486
ethyl (3S)-3-amino-7-methyloct-6-enoate
CID 129027136
ethyl 2-carbamoylhexanoate
CID 13444608
2,7-dimethyldec-2-ene
CID 123304905
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate
CID 102307776

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-methylhex-4-enyl)propanedioate?
The IUPAC name of diethyl 2-(5-methylhex-4-enyl)propanedioate (CID 10999682) is diethyl 2-(5-methylhex-4-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(5-methylhex-4-enyl)propanedioate?
The canonical SMILES for diethyl 2-(5-methylhex-4-enyl)propanedioate is CCOC(=O)C(CCCC=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-methylhex-4-enyl)propanedioate?
The InChIKey is CHKHSSBGPFROAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-17-13(15)12(14(16)18-6-2)10-8-7-9-11(3)4/h9,12H,5-8,10H2,1-4H3.
What are the key properties of diethyl 2-(5-methylhex-4-enyl)propanedioate?
diethyl 2-(5-methylhex-4-enyl)propanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-methylhex-4-enyl)propanedioate is sourced from PubChem (CID 10999682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).