2-pentoxycyclohexa-1,3-diene

C11H18O — CID 21485320

IUPAC2-pentoxycyclohexa-1,3-diene
SMILESCCCCCOC1=CCCC=C1
InChIInChI=1S/C11H18O/c1-2-3-7-10-12-11-8-5-4-6-9-11/h5,8-9H,2-4,6-7,10H2,1H3
InChIKeyXIDXTWWPUQBCDL-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.43
Rot. Bonds5

About 2-pentoxycyclohexa-1,3-diene

2-pentoxycyclohexa-1,3-diene (PubChem CID 21485320) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-pentoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-pentoxycyclohexa-1,3-diene
PubChem CID21485320
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-pentoxycyclohexa-1,3-diene
SMILESCCCCCOC1=CCCC=C1
InChIInChI=1S/C11H18O/c1-2-3-7-10-12-11-8-5-4-6-9-11/h5,8-9H,2-4,6-7,10H2,1H3
InChIKeyXIDXTWWPUQBCDL-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(Propan-2-yloxy)cyclohexene
CID 230450
1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
CID 11229119
7-[(1E)-1-ethoxybuta-1,3-dienyl]-2,3,4,5-tetrahydrooxepine
CID 11287020
6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyran
CID 11458036
(3Z)-4-ethoxyocta-1,3-diene
CID 101004520
Dimethoxycyclohexadiene
CID 14358150
5-Butoxycyclohexa-1,3-diene
CID 53789047
1-(3-Methylbut-2-enoxy)cyclohexene
CID 86158325
(2E,3Z)-2,3-bis(prop-2-enylidene)oxane
CID 129027469
Demethylheptylpyran
CID 129719097
2-Isopropoxy-1,3-cyclohexadiene
CID 145330
4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane
CID 89180900

Frequently Asked Questions

What is the IUPAC name of 2-pentoxycyclohexa-1,3-diene?
The IUPAC name of 2-pentoxycyclohexa-1,3-diene (CID 21485320) is 2-pentoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-pentoxycyclohexa-1,3-diene?
The canonical SMILES for 2-pentoxycyclohexa-1,3-diene is CCCCCOC1=CCCC=C1.
What is the InChIKey of 2-pentoxycyclohexa-1,3-diene?
The InChIKey is XIDXTWWPUQBCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-7-10-12-11-8-5-4-6-9-11/h5,8-9H,2-4,6-7,10H2,1H3.
What are the key properties of 2-pentoxycyclohexa-1,3-diene?
2-pentoxycyclohexa-1,3-diene has a molecular weight of 166.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxycyclohexa-1,3-diene is sourced from PubChem (CID 21485320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).