1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene

C18H32O — CID 59229332

IUPAC1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1C(CC)=CC=C(C)C1C
InChIInChI=1S/C18H32O/c1-5-7-8-9-10-11-14-19-18-16(4)15(3)12-13-17(18)6-2/h12-13,16,18H,5-11,14H2,1-4H3
InChIKeyCPZSNTYPPIVQAN-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.66
Rot. Bonds9

About 1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene

1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene (PubChem CID 59229332) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
PubChem CID59229332
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1C(CC)=CC=C(C)C1C
InChIInChI=1S/C18H32O/c1-5-7-8-9-10-11-14-19-18-16(4)15(3)12-13-17(18)6-2/h12-13,16,18H,5-11,14H2,1-4H3
InChIKeyCPZSNTYPPIVQAN-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
The IUPAC name of 1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene (CID 59229332) is 1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
The canonical SMILES for 1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene is CCCCCCCCOC1C(CC)=CC=C(C)C1C.
What is the InChIKey of 1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
The InChIKey is CPZSNTYPPIVQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O/c1-5-7-8-9-10-11-14-19-18-16(4)15(3)12-13-17(18)6-2/h12-13,16,18H,5-11,14H2,1-4H3.
What are the key properties of 1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene has a molecular weight of 264.45 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,5-dimethyl-6-octoxycyclohexa-1,3-diene is sourced from PubChem (CID 59229332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).