3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one

C13H20O2 — CID 144994967

IUPAC3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one
SMILESC=C/C(C)=C(\C=C)OC(CCC)C(C)=O
InChIInChI=1S/C13H20O2/c1-6-9-13(11(5)14)15-12(8-3)10(4)7-2/h7-8,13H,2-3,6,9H2,1,4-5H3/b12-10+
InChIKeyHGELZIVNDKNNNQ-ZRDIBKRKSA-N
MW208.30 g/mol
LogP3.41
Rot. Bonds7

About 3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one

3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one (PubChem CID 144994967) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one.

Molecular Properties

Compound Name3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one
PubChem CID144994967
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one
SMILESC=C/C(C)=C(\C=C)OC(CCC)C(C)=O
InChIInChI=1S/C13H20O2/c1-6-9-13(11(5)14)15-12(8-3)10(4)7-2/h7-8,13H,2-3,6,9H2,1,4-5H3/b12-10+
InChIKeyHGELZIVNDKNNNQ-ZRDIBKRKSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-oxohexan-3-yl N,N-dimethylcarbamate
CID 135010538
3-(2-methylprop-2-enoxy)hexan-2-one
CID 143554575
ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate
CID 143554574
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
3-(2-oxohexan-3-yloxy)propanenitrile
CID 44720972
1-fluoropentan-2-yl prop-2-enoate
CID 174661468
3-methoxyhept-6-en-2-one
CID 45085639
3-propylhex-5-en-2-one
CID 87772070
ethyl 3-(2-oxohexan-3-yloxy)prop-2-enoate
CID 173426012
[(E)-3-methyloct-2-en-4-yl] prop-2-enoate
CID 11241024
3-ethylheptan-4-yl prop-2-enoate
CID 123986793
3-methoxypentan-2-one
CID 58979809

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one?
The IUPAC name of 3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one (CID 144994967) is 3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one.
What is the SMILES notation for 3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one?
The canonical SMILES for 3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one is C=C/C(C)=C(\C=C)OC(CCC)C(C)=O.
What is the InChIKey of 3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one?
The InChIKey is HGELZIVNDKNNNQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H20O2/c1-6-9-13(11(5)14)15-12(8-3)10(4)7-2/h7-8,13H,2-3,6,9H2,1,4-5H3/b12-10+.
What are the key properties of 3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one?
3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one is sourced from PubChem (CID 144994967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).