dipentan-3-yl hexa-2,4-dienedioate

C16H26O4 — CID 123772467

IUPACdipentan-3-yl hexa-2,4-dienedioate
SMILESCCC(CC)OC(=O)C=CC=CC(=O)OC(CC)CC
InChIInChI=1S/C16H26O4/c1-5-13(6-2)19-15(17)11-9-10-12-16(18)20-14(7-3)8-4/h9-14H,5-8H2,1-4H3
InChIKeyIEIZFCFDQYAFJU-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.56
Rot. Bonds9

About dipentan-3-yl hexa-2,4-dienedioate

dipentan-3-yl hexa-2,4-dienedioate (PubChem CID 123772467) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is dipentan-3-yl hexa-2,4-dienedioate.

Molecular Properties

Compound Namedipentan-3-yl hexa-2,4-dienedioate
PubChem CID123772467
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namedipentan-3-yl hexa-2,4-dienedioate
SMILESCCC(CC)OC(=O)C=CC=CC(=O)OC(CC)CC
InChIInChI=1S/C16H26O4/c1-5-13(6-2)19-15(17)11-9-10-12-16(18)20-14(7-3)8-4/h9-14H,5-8H2,1-4H3
InChIKeyIEIZFCFDQYAFJU-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid
CID 174812128
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922
pentan-3-yl 3-ethylpent-2-enoate
CID 86013962
1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid
CID 170989002
1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate
CID 156705703
bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
bis(1-silylpropyl) (E)-but-2-enedioate
CID 173179150
1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate
CID 42629562
3-methylpentan-2-yl but-2-enoate
CID 86762558

Frequently Asked Questions

What is the IUPAC name of dipentan-3-yl hexa-2,4-dienedioate?
The IUPAC name of dipentan-3-yl hexa-2,4-dienedioate (CID 123772467) is dipentan-3-yl hexa-2,4-dienedioate.
What is the SMILES notation for dipentan-3-yl hexa-2,4-dienedioate?
The canonical SMILES for dipentan-3-yl hexa-2,4-dienedioate is CCC(CC)OC(=O)C=CC=CC(=O)OC(CC)CC.
What is the InChIKey of dipentan-3-yl hexa-2,4-dienedioate?
The InChIKey is IEIZFCFDQYAFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-13(6-2)19-15(17)11-9-10-12-16(18)20-14(7-3)8-4/h9-14H,5-8H2,1-4H3.
What are the key properties of dipentan-3-yl hexa-2,4-dienedioate?
dipentan-3-yl hexa-2,4-dienedioate has a molecular weight of 282.38 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentan-3-yl hexa-2,4-dienedioate is sourced from PubChem (CID 123772467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).