3-tert-butyl-3-octoxycyclohexa-1,4-diene

C18H32O — CID 173196640

IUPAC3-tert-butyl-3-octoxycyclohexa-1,4-diene
SMILESCCCCCCCCOC1(C(C)(C)C)C=CCC=C1
InChIInChI=1S/C18H32O/c1-5-6-7-8-9-13-16-19-18(17(2,3)4)14-11-10-12-15-18/h11-12,14-15H,5-10,13,16H2,1-4H3
InChIKeyFINXOZHVYXWBHE-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.66
Rot. Bonds8

About 3-tert-butyl-3-octoxycyclohexa-1,4-diene

3-tert-butyl-3-octoxycyclohexa-1,4-diene (PubChem CID 173196640) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 3-tert-butyl-3-octoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name3-tert-butyl-3-octoxycyclohexa-1,4-diene
PubChem CID173196640
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name3-tert-butyl-3-octoxycyclohexa-1,4-diene
SMILESCCCCCCCCOC1(C(C)(C)C)C=CCC=C1
InChIInChI=1S/C18H32O/c1-5-6-7-8-9-13-16-19-18(17(2,3)4)14-11-10-12-15-18/h11-12,14-15H,5-10,13,16H2,1-4H3
InChIKeyFINXOZHVYXWBHE-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-methyl-3-octoxyazetidine
CID 83065433
dodecylmercury;hydrate
CID 78070234
2-heptoxy-2-methylbutanoic acid
CID 19807820
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
CID 175569451
CID 175569451
(4-tert-butyl-1-octoxycyclohexyl)methanamine
CID 63475910
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
undecyl 2-bromo-2-methylpropanoate
CID 87551125
1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane
CID 63475655
5-nitro-5-octoxycyclohexa-1,3-diene
CID 68601963
1-(4-tert-butyl-1-heptoxycyclohexyl)-N-methylmethanamine
CID 63474629
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-octoxycyclohexa-1,4-diene?
The IUPAC name of 3-tert-butyl-3-octoxycyclohexa-1,4-diene (CID 173196640) is 3-tert-butyl-3-octoxycyclohexa-1,4-diene.
What is the SMILES notation for 3-tert-butyl-3-octoxycyclohexa-1,4-diene?
The canonical SMILES for 3-tert-butyl-3-octoxycyclohexa-1,4-diene is CCCCCCCCOC1(C(C)(C)C)C=CCC=C1.
What is the InChIKey of 3-tert-butyl-3-octoxycyclohexa-1,4-diene?
The InChIKey is FINXOZHVYXWBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O/c1-5-6-7-8-9-13-16-19-18(17(2,3)4)14-11-10-12-15-18/h11-12,14-15H,5-10,13,16H2,1-4H3.
What are the key properties of 3-tert-butyl-3-octoxycyclohexa-1,4-diene?
3-tert-butyl-3-octoxycyclohexa-1,4-diene has a molecular weight of 264.45 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-octoxycyclohexa-1,4-diene is sourced from PubChem (CID 173196640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).