2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one

C16H26O2 — CID 141339516

IUPAC2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one
SMILESCCCCCCCCOC1C=CC(C)=C(C)C1=O
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-9-12-18-15-11-10-13(2)14(3)16(15)17/h10-11,15H,4-9,12H2,1-3H3
InChIKeyIRRUABJLFNPUIS-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.21
Rot. Bonds8

About 2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one

2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one (PubChem CID 141339516) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one
PubChem CID141339516
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one
SMILESCCCCCCCCOC1C=CC(C)=C(C)C1=O
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-9-12-18-15-11-10-13(2)14(3)16(15)17/h10-11,15H,4-9,12H2,1-3H3
InChIKeyIRRUABJLFNPUIS-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 70212085
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CID 172821169
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CID 175477617
2,6-dibutoxy-4-methylcyclohexa-2,4-dien-1-one
CID 70485480
5-pentoxybicyclo[2.2.1]hept-2-en-7-one
CID 172805896
5-butoxy-6-sulfinylcyclohexa-1,3-diene
CID 174293849
heptoxycyclopropane
CID 54099544
heptane;pyrrole-2,5-dione
CID 159979894
dodecylmercury;hydrate
CID 78070234
14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one
CID 18633597
(3R)-3-octoxyoxolan-2-one
CID 67237543
3-heptoxy-2-propoxycyclobutan-1-one
CID 107942270

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one (CID 141339516) is 2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one is CCCCCCCCOC1C=CC(C)=C(C)C1=O.
What is the InChIKey of 2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one?
The InChIKey is IRRUABJLFNPUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-5-6-7-8-9-12-18-15-11-10-13(2)14(3)16(15)17/h10-11,15H,4-9,12H2,1-3H3.
What are the key properties of 2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one?
2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one has a molecular weight of 250.38 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-octoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141339516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).