[(2E)-3-methylocta-2,7-dien-4-yl] acetate

C11H18O2 — CID 11789853

IUPAC[(2E)-3-methylocta-2,7-dien-4-yl] acetate
SMILESC=CCCC(OC(C)=O)/C(C)=C/C
InChIInChI=1S/C11H18O2/c1-5-7-8-11(9(3)6-2)13-10(4)12/h5-6,11H,1,7-8H2,2-4H3/b9-6+
InChIKeyUXHCOSWHWJLPOU-RMKNXTFCSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds5

About [(2E)-3-methylocta-2,7-dien-4-yl] acetate

[(2E)-3-methylocta-2,7-dien-4-yl] acetate (PubChem CID 11789853) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(2E)-3-methylocta-2,7-dien-4-yl] acetate.

Molecular Properties

Compound Name[(2E)-3-methylocta-2,7-dien-4-yl] acetate
PubChem CID11789853
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(2E)-3-methylocta-2,7-dien-4-yl] acetate
SMILESC=CCCC(OC(C)=O)/C(C)=C/C
InChIInChI=1S/C11H18O2/c1-5-7-8-11(9(3)6-2)13-10(4)12/h5-6,11H,1,7-8H2,2-4H3/b9-6+
InChIKeyUXHCOSWHWJLPOU-RMKNXTFCSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

3-methoxyhept-6-en-2-one
CID 45085639
1-acetyloxyhex-5-enyl acetate
CID 15000176
nonacosa-1,28-dien-15-yl acetate
CID 101064980
[(E)-3-methyloct-2-en-4-yl] prop-2-enoate
CID 11241024
[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate
CID 18359389
4-oxodec-1-en-5-yl acetate
CID 11138418
2,6-dimethylocta-1,7-dien-3-yl acetate
CID 521972
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
1-(5-oxocyclopenten-1-yl)pent-4-enyl acetate
CID 86225314
hex-5-en-2-yl 2-iodoacetate
CID 11065424
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
4-prop-2-enoxybutan-2-yl acetate
CID 174472917

Frequently Asked Questions

What is the IUPAC name of [(2E)-3-methylocta-2,7-dien-4-yl] acetate?
The IUPAC name of [(2E)-3-methylocta-2,7-dien-4-yl] acetate (CID 11789853) is [(2E)-3-methylocta-2,7-dien-4-yl] acetate.
What is the SMILES notation for [(2E)-3-methylocta-2,7-dien-4-yl] acetate?
The canonical SMILES for [(2E)-3-methylocta-2,7-dien-4-yl] acetate is C=CCCC(OC(C)=O)/C(C)=C/C.
What is the InChIKey of [(2E)-3-methylocta-2,7-dien-4-yl] acetate?
The InChIKey is UXHCOSWHWJLPOU-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-7-8-11(9(3)6-2)13-10(4)12/h5-6,11H,1,7-8H2,2-4H3/b9-6+.
What are the key properties of [(2E)-3-methylocta-2,7-dien-4-yl] acetate?
[(2E)-3-methylocta-2,7-dien-4-yl] acetate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-methylocta-2,7-dien-4-yl] acetate is sourced from PubChem (CID 11789853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).