diethyl (2E)-2-heptylidene-4-methylpentanedioate

C17H30O4 — CID 15370227

IUPACdiethyl (2E)-2-heptylidene-4-methylpentanedioate
SMILESCCCCCC/C=C(\CC(C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H30O4/c1-5-8-9-10-11-12-15(17(19)21-7-3)13-14(4)16(18)20-6-2/h12,14H,5-11,13H2,1-4H3/b15-12+
InChIKeyMSPVSVPYBKGTHB-NTCAYCPXSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds11

About diethyl (2E)-2-heptylidene-4-methylpentanedioate

diethyl (2E)-2-heptylidene-4-methylpentanedioate (PubChem CID 15370227) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is diethyl (2E)-2-heptylidene-4-methylpentanedioate.

Molecular Properties

Compound Namediethyl (2E)-2-heptylidene-4-methylpentanedioate
PubChem CID15370227
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namediethyl (2E)-2-heptylidene-4-methylpentanedioate
SMILESCCCCCC/C=C(\CC(C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H30O4/c1-5-8-9-10-11-12-15(17(19)21-7-3)13-14(4)16(18)20-6-2/h12,14H,5-11,13H2,1-4H3/b15-12+
InChIKeyMSPVSVPYBKGTHB-NTCAYCPXSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetyl-4-heptylidenepentanedioate
CID 71411269
ethyl 2-pentan-2-yloct-2-enoate
CID 54443935
1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate
CID 102283525
ethyl (Z)-2-(1-hydroxyethyl)oct-2-enoate
CID 56650479
ethyl (Z)-2-fluorohexadec-2-enoate
CID 89415305
ethyl (Z)-2-fluorooct-2-enoate
CID 10867106
propyl 2-ethyldodec-2-enoate
CID 175495341
octyl 2-butylpentadec-2-enoate
CID 57047688
(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid
CID 88772588
diethyl (2E)-2-pentylidenepentanedioate
CID 11043359
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
4-methylpentyl 2-ethyloct-2-enoate
CID 175129437

Frequently Asked Questions

What is the IUPAC name of diethyl (2E)-2-heptylidene-4-methylpentanedioate?
The IUPAC name of diethyl (2E)-2-heptylidene-4-methylpentanedioate (CID 15370227) is diethyl (2E)-2-heptylidene-4-methylpentanedioate.
What is the SMILES notation for diethyl (2E)-2-heptylidene-4-methylpentanedioate?
The canonical SMILES for diethyl (2E)-2-heptylidene-4-methylpentanedioate is CCCCCC/C=C(\CC(C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2E)-2-heptylidene-4-methylpentanedioate?
The InChIKey is MSPVSVPYBKGTHB-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-8-9-10-11-12-15(17(19)21-7-3)13-14(4)16(18)20-6-2/h12,14H,5-11,13H2,1-4H3/b15-12+.
What are the key properties of diethyl (2E)-2-heptylidene-4-methylpentanedioate?
diethyl (2E)-2-heptylidene-4-methylpentanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E)-2-heptylidene-4-methylpentanedioate is sourced from PubChem (CID 15370227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).