dipropyl 2-octyl-3-pentylbut-2-enedioate

C23H42O4 — CID 123689942

IUPACdipropyl 2-octyl-3-pentylbut-2-enedioate
SMILESCCCCCCCCC(C(=O)OCCC)=C(CCCCC)C(=O)OCCC
InChIInChI=1S/C23H42O4/c1-5-9-11-12-13-15-17-21(23(25)27-19-8-4)20(16-14-10-6-2)22(24)26-18-7-3/h5-19H2,1-4H3
InChIKeyJTWIPOFVOVKWFU-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds17

About dipropyl 2-octyl-3-pentylbut-2-enedioate

dipropyl 2-octyl-3-pentylbut-2-enedioate (PubChem CID 123689942) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is dipropyl 2-octyl-3-pentylbut-2-enedioate.

Molecular Properties

Compound Namedipropyl 2-octyl-3-pentylbut-2-enedioate
PubChem CID123689942
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namedipropyl 2-octyl-3-pentylbut-2-enedioate
SMILESCCCCCCCCC(C(=O)OCCC)=C(CCCCC)C(=O)OCCC
InChIInChI=1S/C23H42O4/c1-5-9-11-12-13-15-17-21(23(25)27-19-8-4)20(16-14-10-6-2)22(24)26-18-7-3/h5-19H2,1-4H3
InChIKeyJTWIPOFVOVKWFU-UHFFFAOYSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
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-hexyl-3-pentylbut-2-enedioate
CID 123880328
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
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
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-octyl-3-pentylbut-2-enedioate?
The IUPAC name of dipropyl 2-octyl-3-pentylbut-2-enedioate (CID 123689942) is dipropyl 2-octyl-3-pentylbut-2-enedioate.
What is the SMILES notation for dipropyl 2-octyl-3-pentylbut-2-enedioate?
The canonical SMILES for dipropyl 2-octyl-3-pentylbut-2-enedioate is CCCCCCCCC(C(=O)OCCC)=C(CCCCC)C(=O)OCCC.
What is the InChIKey of dipropyl 2-octyl-3-pentylbut-2-enedioate?
The InChIKey is JTWIPOFVOVKWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-5-9-11-12-13-15-17-21(23(25)27-19-8-4)20(16-14-10-6-2)22(24)26-18-7-3/h5-19H2,1-4H3.
What are the key properties of dipropyl 2-octyl-3-pentylbut-2-enedioate?
dipropyl 2-octyl-3-pentylbut-2-enedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-octyl-3-pentylbut-2-enedioate is sourced from PubChem (CID 123689942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).