1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene

C24H42O2 — CID 90767938

IUPAC1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene
SMILESC=CC1=CC(OCCCCCCCC)=CCC1OCCCCCCCC
InChIInChI=1S/C24H42O2/c1-4-7-9-11-13-15-19-25-23-17-18-24(22(6-3)21-23)26-20-16-14-12-10-8-5-2/h6,17,21,24H,3-5,7-16,18-20H2,1-2H3
InChIKeyMCHJWLAWLXAKNM-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.51
Rot. Bonds17

About 1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene

1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene (PubChem CID 90767938) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene
PubChem CID90767938
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene
SMILESC=CC1=CC(OCCCCCCCC)=CCC1OCCCCCCCC
InChIInChI=1S/C24H42O2/c1-4-7-9-11-13-15-19-25-23-17-18-24(22(6-3)21-23)26-20-16-14-12-10-8-5-2/h6,17,21,24H,3-5,7-16,18-20H2,1-2H3
InChIKeyMCHJWLAWLXAKNM-UHFFFAOYSA-N
XLogP7.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.51
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

(1E)-1-(2-undecyl-2,3-dihydropyran-6-ylidene)propan-2-one
CID 122181668
(1Z)-1-(2-undecyl-2,3-dihydropyran-6-ylidene)propan-2-one
CID 122181669
1-(2-Undecyl-2,3-dihydropyran-6-ylidene)propan-2-one
CID 162818843
1-(1-Ethoxy-vinyl)-cyclohexene
CID 14296312
1-(1-Butoxyethenyl)cyclohexene
CID 11019469
1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
CID 11229119
3-butyl-4-[(3E)-3-ethylidenehept-1-en-2-yl]-2-methyl-2,5-dihydrofuran
CID 11832235
2-heptyl-3,4-dimethyl-2H-pyran
CID 67283434
3-methyl-2-octyl-2H-pyran
CID 85787136
Hexopyrane
CID 129692864
Demethylheptylpyran
CID 129719097
2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene
CID 122432431

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene?
The IUPAC name of 1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene (CID 90767938) is 1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene?
The canonical SMILES for 1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene is C=CC1=CC(OCCCCCCCC)=CCC1OCCCCCCCC.
What is the InChIKey of 1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene?
The InChIKey is MCHJWLAWLXAKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-4-7-9-11-13-15-19-25-23-17-18-24(22(6-3)21-23)26-20-16-14-12-10-8-5-2/h6,17,21,24H,3-5,7-16,18-20H2,1-2H3.
What are the key properties of 1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene?
1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene has a molecular weight of 362.60 g/mol, XLogP of 7.51, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3,6-dioctoxycyclohexa-1,3-diene is sourced from PubChem (CID 90767938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).