dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate

C18H32O4 — CID 88549482

IUPACdipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate
SMILESCCCCC/C(C(=O)OCCC)=C(/C(=O)OCCC)C(C)C
InChIInChI=1S/C18H32O4/c1-6-9-10-11-15(17(19)21-12-7-2)16(14(4)5)18(20)22-13-8-3/h14H,6-13H2,1-5H3/b16-15-
InChIKeyVWRKVGWARLSJGB-NXVVXOECSA-N
MW312.45 g/mol
LogP4.43
Rot. Bonds11

About dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate

dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate (PubChem CID 88549482) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namedipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate
PubChem CID88549482
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namedipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate
SMILESCCCCC/C(C(=O)OCCC)=C(/C(=O)OCCC)C(C)C
InChIInChI=1S/C18H32O4/c1-6-9-10-11-15(17(19)21-12-7-2)16(14(4)5)18(20)22-13-8-3/h14H,6-13H2,1-5H3/b16-15-
InChIKeyVWRKVGWARLSJGB-NXVVXOECSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.43
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

dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate
CID 88550673
dipropyl (Z)-2-decyl-3-octylbut-2-enedioate
CID 88549796
dipropyl 2-hexyl-3-pentylbut-2-enedioate
CID 123880328
dipropyl 2-octyl-3-pentylbut-2-enedioate
CID 123689942
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123645482
dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
CID 123455799
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
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 (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336

Frequently Asked Questions

What is the IUPAC name of dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate?
The IUPAC name of dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate (CID 88549482) is dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate is CCCCC/C(C(=O)OCCC)=C(/C(=O)OCCC)C(C)C.
What is the InChIKey of dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate?
The InChIKey is VWRKVGWARLSJGB-NXVVXOECSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-9-10-11-15(17(19)21-12-7-2)16(14(4)5)18(20)22-13-8-3/h14H,6-13H2,1-5H3/b16-15-.
What are the key properties of dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate?
dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate has a molecular weight of 312.45 g/mol, XLogP of 4.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 88549482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).