2,6-dimethylhepta-1,5-dien-3-yl acetate

C11H18O2 — CID 12774567

IUPAC2,6-dimethylhepta-1,5-dien-3-yl acetate
SMILESC=C(C)C(CC=C(C)C)OC(C)=O
InChIInChI=1S/C11H18O2/c1-8(2)6-7-11(9(3)4)13-10(5)12/h6,11H,3,7H2,1-2,4-5H3
InChIKeyCWASXXALUNZFAM-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds4

About 2,6-dimethylhepta-1,5-dien-3-yl acetate

2,6-dimethylhepta-1,5-dien-3-yl acetate (PubChem CID 12774567) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,6-dimethylhepta-1,5-dien-3-yl acetate.

Molecular Properties

Compound Name2,6-dimethylhepta-1,5-dien-3-yl acetate
PubChem CID12774567
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2,6-dimethylhepta-1,5-dien-3-yl acetate
SMILESC=C(C)C(CC=C(C)C)OC(C)=O
InChIInChI=1S/C11H18O2/c1-8(2)6-7-11(9(3)4)13-10(5)12/h6,11H,3,7H2,1-2,4-5H3
InChIKeyCWASXXALUNZFAM-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
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

Geranyl Acetate
CID 1549026
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Geranyl propionate
CID 5355853
Farnesyl acetate
CID 94403
Geranyl isobutyrate
CID 6086514
6-Methyl-5-hepten-2-yl acetate
CID 87947
3,7-Dimethylocta-2,6-dienyl acetate
CID 7780
trans,trans-Farnesyl acetate
CID 638500

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhepta-1,5-dien-3-yl acetate?
The IUPAC name of 2,6-dimethylhepta-1,5-dien-3-yl acetate (CID 12774567) is 2,6-dimethylhepta-1,5-dien-3-yl acetate.
What is the SMILES notation for 2,6-dimethylhepta-1,5-dien-3-yl acetate?
The canonical SMILES for 2,6-dimethylhepta-1,5-dien-3-yl acetate is C=C(C)C(CC=C(C)C)OC(C)=O.
What is the InChIKey of 2,6-dimethylhepta-1,5-dien-3-yl acetate?
The InChIKey is CWASXXALUNZFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)6-7-11(9(3)4)13-10(5)12/h6,11H,3,7H2,1-2,4-5H3.
What are the key properties of 2,6-dimethylhepta-1,5-dien-3-yl acetate?
2,6-dimethylhepta-1,5-dien-3-yl acetate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhepta-1,5-dien-3-yl acetate is sourced from PubChem (CID 12774567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).