2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate

C15H26O2 — CID 155014233

IUPAC2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate
SMILESCC/C=C\C/C=C\CC(=O)OC(CC)C(C)C
InChIInChI=1S/C15H26O2/c1-5-7-8-9-10-11-12-15(16)17-14(6-2)13(3)4/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3/b8-7-,11-10-
InChIKeyNADKIBJXDANIFW-NQLNTKRDSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds8

About 2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate

2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate (PubChem CID 155014233) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate.

Molecular Properties

Compound Name2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate
PubChem CID155014233
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate
SMILESCC/C=C\C/C=C\CC(=O)OC(CC)C(C)C
InChIInChI=1S/C15H26O2/c1-5-7-8-9-10-11-12-15(16)17-14(6-2)13(3)4/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3/b8-7-,11-10-
InChIKeyNADKIBJXDANIFW-NQLNTKRDSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentan-3-yl (E)-hex-3-enoate
CID 20667360
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
6-nona-3,6-dienoyloxyoct-3-enoic acid
CID 54247799
1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91706711
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 159752025
[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate
CID 165268566
[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate
CID 165261007
[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate
CID 165338353
[3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate
CID 165231502
[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate
CID 138164458
[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 165315320

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate?
The IUPAC name of 2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate (CID 155014233) is 2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate.
What is the SMILES notation for 2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate?
The canonical SMILES for 2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate is CC/C=C\C/C=C\CC(=O)OC(CC)C(C)C.
What is the InChIKey of 2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate?
The InChIKey is NADKIBJXDANIFW-NQLNTKRDSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-7-8-9-10-11-12-15(16)17-14(6-2)13(3)4/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3/b8-7-,11-10-.
What are the key properties of 2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate?
2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate has a molecular weight of 238.37 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate is sourced from PubChem (CID 155014233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).