3-propan-2-yloxyoct-7-en-2-one

C11H20O2 — CID 15415823

IUPAC3-propan-2-yloxyoct-7-en-2-one
SMILESC=CCCCC(OC(C)C)C(C)=O
InChIInChI=1S/C11H20O2/c1-5-6-7-8-11(10(4)12)13-9(2)3/h5,9,11H,1,6-8H2,2-4H3
InChIKeyQTVYYVFXXCHKIM-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.73
Rot. Bonds7

About 3-propan-2-yloxyoct-7-en-2-one

3-propan-2-yloxyoct-7-en-2-one (PubChem CID 15415823) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-propan-2-yloxyoct-7-en-2-one.

Molecular Properties

Compound Name3-propan-2-yloxyoct-7-en-2-one
PubChem CID15415823
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-propan-2-yloxyoct-7-en-2-one
SMILESC=CCCCC(OC(C)C)C(C)=O
InChIInChI=1S/C11H20O2/c1-5-6-7-8-11(10(4)12)13-9(2)3/h5,9,11H,1,6-8H2,2-4H3
InChIKeyQTVYYVFXXCHKIM-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxohept-6-enoate
CID 55269900
(4Z,8Z)-12-methoxycyclododeca-4,8-dien-1-one
CID 20071260
1-(3-But-3-enyloxiran-2-yl)ethanone
CID 10630577
3-Methoxyoct-7-en-2-one
CID 11019112
2-Pent-4-enyloxetan-3-one
CID 46863014
1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone
CID 93497905
3-Acetoxy-6-hepten-2-one
CID 129810428
2-Prop-2-enyloxocan-3-one
CID 130030905
(s)-3-Oxohept-6-en-2-yl acetate
CID 176452961
1-Methoxyoct-7-ene-2,4-dione
CID 14987394
1-Cyclohexyloxy-hex-5-en-2-one
CID 19793912
(4Z,8Z)-12-pentoxycyclododeca-4,8-dien-1-one
CID 20071251

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxyoct-7-en-2-one?
The IUPAC name of 3-propan-2-yloxyoct-7-en-2-one (CID 15415823) is 3-propan-2-yloxyoct-7-en-2-one.
What is the SMILES notation for 3-propan-2-yloxyoct-7-en-2-one?
The canonical SMILES for 3-propan-2-yloxyoct-7-en-2-one is C=CCCCC(OC(C)C)C(C)=O.
What is the InChIKey of 3-propan-2-yloxyoct-7-en-2-one?
The InChIKey is QTVYYVFXXCHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-7-8-11(10(4)12)13-9(2)3/h5,9,11H,1,6-8H2,2-4H3.
What are the key properties of 3-propan-2-yloxyoct-7-en-2-one?
3-propan-2-yloxyoct-7-en-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxyoct-7-en-2-one is sourced from PubChem (CID 15415823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).