(2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate

C15H24O2 — CID 163020527

IUPAC(2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate
SMILESC=CC(=C)CCC=C(C)COC(=O)CC(C)C
InChIInChI=1S/C15H24O2/c1-6-13(4)8-7-9-14(5)11-17-15(16)10-12(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3
InChIKeyFTVXQTWXHVLVBY-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.04
Rot. Bonds8

About (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate

(2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate (PubChem CID 163020527) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate.

Molecular Properties

Compound Name(2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate
PubChem CID163020527
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate
SMILESC=CC(=C)CCC=C(C)COC(=O)CC(C)C
InChIInChI=1S/C15H24O2/c1-6-13(4)8-7-9-14(5)11-17-15(16)10-12(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3
InChIKeyFTVXQTWXHVLVBY-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl Acetate
CID 1549026
Gefarnate
CID 5282182
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Linalyl isovalerate
CID 240119
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate?
The IUPAC name of (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate (CID 163020527) is (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate.
What is the SMILES notation for (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate?
The canonical SMILES for (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate is C=CC(=C)CCC=C(C)COC(=O)CC(C)C.
What is the InChIKey of (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate?
The InChIKey is FTVXQTWXHVLVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-6-13(4)8-7-9-14(5)11-17-15(16)10-12(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3.
What are the key properties of (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate?
(2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate has a molecular weight of 236.35 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-methylideneocta-2,7-dienyl) 3-methylbutanoate is sourced from PubChem (CID 163020527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).