dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate

C14H24O4 — CID 88550023

IUPACdimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
SMILESCCCCC/C(C(=O)OC)=C(\CCC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-5-7-8-10-12(14(16)18-4)11(9-6-2)13(15)17-3/h5-10H2,1-4H3/b12-11-
InChIKeyAGOMERQRIGTYOF-QXMHVHEDSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds8

About dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate

dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate (PubChem CID 88550023) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
PubChem CID88550023
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
SMILESCCCCC/C(C(=O)OC)=C(\CCC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-5-7-8-10-12(14(16)18-4)11(9-6-2)13(15)17-3/h5-10H2,1-4H3/b12-11-
InChIKeyAGOMERQRIGTYOF-QXMHVHEDSA-N
XLogP3.01
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 ≤ 53.01
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

dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
dimethyl 2-ethyl-3-heptylbut-2-enedioate
CID 123502335
dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
CID 123455799
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
methyl 2-ethyl-3-methylnonadec-2-enoate
CID 175468450
azane;methyl 2-propan-2-ylidenepentanoate
CID 174405729
methyl 2-(1-aminoethylidene)hexanoate
CID 173062965
methyl 2-ethyl-3-fluoronon-2-enoate
CID 174824255
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate (CID 88550023) is dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate is CCCCC/C(C(=O)OC)=C(\CCC)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate?
The InChIKey is AGOMERQRIGTYOF-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-7-8-10-12(14(16)18-4)11(9-6-2)13(15)17-3/h5-10H2,1-4H3/b12-11-.
What are the key properties of dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate?
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate is sourced from PubChem (CID 88550023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).