diethyl 2-pent-4-enylpentanedioate

C14H24O4 — CID 101104044

IUPACdiethyl 2-pent-4-enylpentanedioate
SMILESC=CCCCC(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-4-7-8-9-12(14(16)18-6-3)10-11-13(15)17-5-2/h4,12H,1,5-11H2,2-3H3
InChIKeyQKTKKYYQBWHCNH-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds10

About diethyl 2-pent-4-enylpentanedioate

diethyl 2-pent-4-enylpentanedioate (PubChem CID 101104044) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is diethyl 2-pent-4-enylpentanedioate.

Molecular Properties

Compound Namediethyl 2-pent-4-enylpentanedioate
PubChem CID101104044
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namediethyl 2-pent-4-enylpentanedioate
SMILESC=CCCCC(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-4-7-8-9-12(14(16)18-6-3)10-11-13(15)17-5-2/h4,12H,1,5-11H2,2-3H3
InChIKeyQKTKKYYQBWHCNH-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Isobutyl 10-undecenoate
CID 79457
Isopentyl undec-10-enoate
CID 82455
10-Undecenoic acid, 2-methylbutyl ester
CID 106990
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
Ethyl 2-allylhexadecanoate
CID 14785825
2-Allyl-hexanoic acid ethyl ester
CID 24978297
Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, hex-4-en-1-yl 2-ethylhexyl ester
CID 91697967
Glutaric acid, cyclohexylmethyl but-3-en-1-yl ester
CID 91705630
Glutaric acid, 2-ethylhexyl but-3-en-1-yl ester
CID 91705714
Sebacic acid, isohexyl pent-4-enyl ester
CID 91728738
Isobutyl 9-decenoate
CID 91748284

Frequently Asked Questions

What is the IUPAC name of diethyl 2-pent-4-enylpentanedioate?
The IUPAC name of diethyl 2-pent-4-enylpentanedioate (CID 101104044) is diethyl 2-pent-4-enylpentanedioate.
What is the SMILES notation for diethyl 2-pent-4-enylpentanedioate?
The canonical SMILES for diethyl 2-pent-4-enylpentanedioate is C=CCCCC(CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-pent-4-enylpentanedioate?
The InChIKey is QKTKKYYQBWHCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-7-8-9-12(14(16)18-6-3)10-11-13(15)17-5-2/h4,12H,1,5-11H2,2-3H3.
What are the key properties of diethyl 2-pent-4-enylpentanedioate?
diethyl 2-pent-4-enylpentanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pent-4-enylpentanedioate is sourced from PubChem (CID 101104044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).