[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate

C20H34O4 — CID 74329007

IUPAC[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate
SMILESCC(=CCOC(=O)CC(C)C)CCC=C(C)COC(=O)CC(C)C
InChIInChI=1S/C20H34O4/c1-15(2)12-19(21)23-11-10-17(5)8-7-9-18(6)14-24-20(22)13-16(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3
InChIKeyJEJKMYCLMRJPPT-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.84
Rot. Bonds11

About [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate

[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate (PubChem CID 74329007) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate.

Molecular Properties

Compound Name[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate
PubChem CID74329007
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate
SMILESCC(=CCOC(=O)CC(C)C)CCC=C(C)COC(=O)CC(C)C
InChIInChI=1S/C20H34O4/c1-15(2)12-19(21)23-11-10-17(5)8-7-9-18(6)14-24-20(22)13-16(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3
InChIKeyJEJKMYCLMRJPPT-UHFFFAOYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Gefarnate
CID 5282182
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Farnesyl acetate
CID 94403
Geranyl propionate
CID 5355853
Geranyl isovalerate
CID 5362830
Geranyl valerate
CID 5365850
Geranyl isobutyrate
CID 6086514

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate?
The IUPAC name of [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate (CID 74329007) is [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate.
What is the SMILES notation for [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate?
The canonical SMILES for [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate is CC(=CCOC(=O)CC(C)C)CCC=C(C)COC(=O)CC(C)C.
What is the InChIKey of [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate?
The InChIKey is JEJKMYCLMRJPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-15(2)12-19(21)23-11-10-17(5)8-7-9-18(6)14-24-20(22)13-16(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3.
What are the key properties of [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate?
[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate has a molecular weight of 338.49 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate is sourced from PubChem (CID 74329007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).