dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate

C25H46O4 — CID 88550673

IUPACdibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate
SMILESCCCCCCCCCC/C(C(=O)OCCCC)=C(/C(=O)OCCCC)C(C)C
InChIInChI=1S/C25H46O4/c1-6-9-12-13-14-15-16-17-18-22(24(26)28-19-10-7-2)23(21(4)5)25(27)29-20-11-8-3/h21H,6-20H2,1-5H3/b23-22-
InChIKeyHCDPTZXAKZPIEG-FCQUAONHSA-N
MW410.64 g/mol
LogP7.16
Rot. Bonds18

About dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate

dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate (PubChem CID 88550673) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate
PubChem CID88550673
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namedibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate
SMILESCCCCCCCCCC/C(C(=O)OCCCC)=C(/C(=O)OCCCC)C(C)C
InChIInChI=1S/C25H46O4/c1-6-9-12-13-14-15-16-17-18-22(24(26)28-19-10-7-2)23(21(4)5)25(27)29-20-11-8-3/h21H,6-20H2,1-5H3/b23-22-
InChIKeyHCDPTZXAKZPIEG-FCQUAONHSA-N
XLogP7.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.16
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-pentyl-3-propan-2-ylbut-2-enedioate
CID 88549482
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
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
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
CID 123455799

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate?
The IUPAC name of dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate (CID 88550673) is dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate is CCCCCCCCCC/C(C(=O)OCCCC)=C(/C(=O)OCCCC)C(C)C.
What is the InChIKey of dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate?
The InChIKey is HCDPTZXAKZPIEG-FCQUAONHSA-N. The full InChI is InChI=1S/C25H46O4/c1-6-9-12-13-14-15-16-17-18-22(24(26)28-19-10-7-2)23(21(4)5)25(27)29-20-11-8-3/h21H,6-20H2,1-5H3/b23-22-.
What are the key properties of dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate?
dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate has a molecular weight of 410.64 g/mol, XLogP of 7.16, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 88550673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).