[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate

C16H28O2 — CID 12571389

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
SMILESCCCCCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-
InChIKeyARVSCQUZFFSNKF-QINSGFPZSA-N
MW252.40 g/mol
LogP4.80
Rot. Bonds9

About [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate

[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate (PubChem CID 12571389) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
PubChem CID12571389
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
SMILESCCCCCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-
InChIKeyARVSCQUZFFSNKF-QINSGFPZSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 161328347

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate (CID 12571389) is [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate is CCCCCC(=O)OC/C=C(/C)CCC=C(C)C.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate?
The InChIKey is ARVSCQUZFFSNKF-QINSGFPZSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate?
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate has a molecular weight of 252.40 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate is sourced from PubChem (CID 12571389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).