dipentyl (Z)-2,3-dimethylbut-2-enedioate

C16H28O4 — CID 175563283

IUPACdipentyl (Z)-2,3-dimethylbut-2-enedioate
SMILESCCCCCOC(=O)/C(C)=C(/C)C(=O)OCCCCC
InChIInChI=1S/C16H28O4/c1-5-7-9-11-19-15(17)13(3)14(4)16(18)20-12-10-8-6-2/h5-12H2,1-4H3/b14-13-
InChIKeyGWHVXKSCPJOIQZ-YPKPFQOOSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds10

About dipentyl (Z)-2,3-dimethylbut-2-enedioate

dipentyl (Z)-2,3-dimethylbut-2-enedioate (PubChem CID 175563283) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is dipentyl (Z)-2,3-dimethylbut-2-enedioate.

Molecular Properties

Compound Namedipentyl (Z)-2,3-dimethylbut-2-enedioate
PubChem CID175563283
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namedipentyl (Z)-2,3-dimethylbut-2-enedioate
SMILESCCCCCOC(=O)/C(C)=C(/C)C(=O)OCCCCC
InChIInChI=1S/C16H28O4/c1-5-7-9-11-19-15(17)13(3)14(4)16(18)20-12-10-8-6-2/h5-12H2,1-4H3/b14-13-
InChIKeyGWHVXKSCPJOIQZ-YPKPFQOOSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
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

dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
decyl 2,3-dimethylbut-2-enoate
CID 146279966
dodecyl 2,3-dimethylpent-2-enoate
CID 175923005
undecyl 3,3-difluoro-2-methylprop-2-enoate
CID 175057000
octyl 2-methyl-3-propylhex-2-enoate
CID 175495507
ditridecyl oxalate
CID 18377796
hexyl 2,3-dimethylhex-2-enoate
CID 175495460
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
octyl 3-ethyl-2-methylhex-2-enoate
CID 175495245
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of dipentyl (Z)-2,3-dimethylbut-2-enedioate?
The IUPAC name of dipentyl (Z)-2,3-dimethylbut-2-enedioate (CID 175563283) is dipentyl (Z)-2,3-dimethylbut-2-enedioate.
What is the SMILES notation for dipentyl (Z)-2,3-dimethylbut-2-enedioate?
The canonical SMILES for dipentyl (Z)-2,3-dimethylbut-2-enedioate is CCCCCOC(=O)/C(C)=C(/C)C(=O)OCCCCC.
What is the InChIKey of dipentyl (Z)-2,3-dimethylbut-2-enedioate?
The InChIKey is GWHVXKSCPJOIQZ-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-7-9-11-19-15(17)13(3)14(4)16(18)20-12-10-8-6-2/h5-12H2,1-4H3/b14-13-.
What are the key properties of dipentyl (Z)-2,3-dimethylbut-2-enedioate?
dipentyl (Z)-2,3-dimethylbut-2-enedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl (Z)-2,3-dimethylbut-2-enedioate is sourced from PubChem (CID 175563283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).