5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate

C16H26O4 — CID 91706660

IUPAC5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C16H26O4/c1-6-9-14(7-2)20-16(18)11-8-10-15(17)19-13(5)12(3)4/h6-7,12-14H,1-2,8-11H2,3-5H3
InChIKeyCQDDWSWNJBSPNN-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.42
Rot. Bonds10

About 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate

5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate (PubChem CID 91706660) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Name5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate
PubChem CID91706660
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C16H26O4/c1-6-9-14(7-2)20-16(18)11-8-10-15(17)19-13(5)12(3)4/h6-7,12-14H,1-2,8-11H2,3-5H3
InChIKeyCQDDWSWNJBSPNN-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate with MolForge

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Related Compounds

Glutaric acid, hexa-1,5-dien-3-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734353
Glutaric acid, di(but-3-en-2-yl) ester
CID 91705687
Glutaric acid, 3-methylbut-2-en-1-yl oct-3-en-2-yl ester
CID 91694910
Glutaric acid, oct-1-en-3-yl 3-methylbut-2-en-1-yl ester
CID 91694911
Glutaric acid, hexa-1,5-dien-3-yl 3-methylbut-2-en-1-yl ester
CID 91695118
Glutaric acid, di(hexa-1,5-dien-3-yl) ester
CID 91697716
Glutaric acid, hex-4-en-1-yl 2-methylpent-3-yl ester
CID 91697848
Glutaric acid, hex-4-en-1-yl 3-methylbut-2-yl ester
CID 91697914
Glutaric acid, but-3-en-2-yl 3-methylbut-2-en-1-yl ester
CID 91698791
Glutaric acid, 2-methylpent-3-yl oct-3-en-2-yl ester
CID 91704760
Glutaric acid, but-3-en-2-yl hept-2-yl ester
CID 91705628
Glutaric acid, but-3-en-2-yl 3-methylbut-2-yl ester
CID 91705661

Frequently Asked Questions

What is the IUPAC name of 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate?
The IUPAC name of 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate (CID 91706660) is 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate.
What is the SMILES notation for 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate?
The canonical SMILES for 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OC(C)C(C)C.
What is the InChIKey of 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate?
The InChIKey is CQDDWSWNJBSPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-9-14(7-2)20-16(18)11-8-10-15(17)19-13(5)12(3)4/h6-7,12-14H,1-2,8-11H2,3-5H3.
What are the key properties of 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate?
5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hexa-1,5-dien-3-yl 1-O-(3-methylbutan-2-yl) pentanedioate is sourced from PubChem (CID 91706660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).