dipropyl 2-hexyl-3-pentylbut-2-enedioate

C21H38O4 — CID 123880328

IUPACdipropyl 2-hexyl-3-pentylbut-2-enedioate
SMILESCCCCCCC(C(=O)OCCC)=C(CCCCC)C(=O)OCCC
InChIInChI=1S/C21H38O4/c1-5-9-11-13-15-19(21(23)25-17-8-4)18(14-12-10-6-2)20(22)24-16-7-3/h5-17H2,1-4H3
InChIKeyNCHFOPPXQKHHCP-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds15

About dipropyl 2-hexyl-3-pentylbut-2-enedioate

dipropyl 2-hexyl-3-pentylbut-2-enedioate (PubChem CID 123880328) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is dipropyl 2-hexyl-3-pentylbut-2-enedioate.

Molecular Properties

Compound Namedipropyl 2-hexyl-3-pentylbut-2-enedioate
PubChem CID123880328
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namedipropyl 2-hexyl-3-pentylbut-2-enedioate
SMILESCCCCCCC(C(=O)OCCC)=C(CCCCC)C(=O)OCCC
InChIInChI=1S/C21H38O4/c1-5-9-11-13-15-19(21(23)25-17-8-4)18(14-12-10-6-2)20(22)24-16-7-3/h5-17H2,1-4H3
InChIKeyNCHFOPPXQKHHCP-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
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

dipropyl (Z)-2-decyl-3-octylbut-2-enedioate
CID 88549796
dipropyl 2-octyl-3-pentylbut-2-enedioate
CID 123689942
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-hexyl-3-pentylbut-2-enedioate?
The IUPAC name of dipropyl 2-hexyl-3-pentylbut-2-enedioate (CID 123880328) is dipropyl 2-hexyl-3-pentylbut-2-enedioate.
What is the SMILES notation for dipropyl 2-hexyl-3-pentylbut-2-enedioate?
The canonical SMILES for dipropyl 2-hexyl-3-pentylbut-2-enedioate is CCCCCCC(C(=O)OCCC)=C(CCCCC)C(=O)OCCC.
What is the InChIKey of dipropyl 2-hexyl-3-pentylbut-2-enedioate?
The InChIKey is NCHFOPPXQKHHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-9-11-13-15-19(21(23)25-17-8-4)18(14-12-10-6-2)20(22)24-16-7-3/h5-17H2,1-4H3.
What are the key properties of dipropyl 2-hexyl-3-pentylbut-2-enedioate?
dipropyl 2-hexyl-3-pentylbut-2-enedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-hexyl-3-pentylbut-2-enedioate is sourced from PubChem (CID 123880328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).