3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate

C17H28O2 — CID 54106608

IUPAC3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
SMILESCC(C)=CCCC(C)=CCOC(=O)C1CCCCC1
InChIInChI=1S/C17H28O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h8,12,16H,4-7,9-11,13H2,1-3H3
InChIKeyNEEOZPFIPSWZMC-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.80
Rot. Bonds6

About 3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate

3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate (PubChem CID 54106608) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
PubChem CID54106608
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
SMILESCC(C)=CCCC(C)=CCOC(=O)C1CCCCC1
InChIInChI=1S/C17H28O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h8,12,16H,4-7,9-11,13H2,1-3H3
InChIKeyNEEOZPFIPSWZMC-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.80
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

[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclobutanecarboxylate
CID 137492389
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(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
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
[(2Z)-3,7-dimethylocta-2,6-dienyl] (Z)-2-methylbut-2-enoate
CID 38988903
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
prop-2-enyl cyclododecanecarboxylate
CID 139624721
O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate
CID 71735111

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate (CID 54106608) is 3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate is CC(C)=CCCC(C)=CCOC(=O)C1CCCCC1.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate?
The InChIKey is NEEOZPFIPSWZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h8,12,16H,4-7,9-11,13H2,1-3H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate?
3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate is sourced from PubChem (CID 54106608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).