1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene

C27H50O — CID 59229232

IUPAC1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1C(CCC(C)CCCC(C)CC)=CC=C(C)C1C
InChIInChI=1S/C27H50O/c1-7-9-10-11-12-13-21-28-27-25(6)24(5)18-20-26(27)19-17-23(4)16-14-15-22(3)8-2/h18,20,22-23,25,27H,7-17,19,21H2,1-6H3
InChIKeyPPRGNBIJUJVZQX-UHFFFAOYSA-N
MW390.70 g/mol
LogP8.89
Rot. Bonds16

About 1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene

1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene (PubChem CID 59229232) has the molecular formula C27H50O and a molecular weight of 390.70 g/mol. Its IUPAC name is 1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
PubChem CID59229232
Molecular FormulaC27H50O
Molecular Weight390.70 g/mol
Exact Mass390.39
IUPAC Name1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1C(CCC(C)CCCC(C)CC)=CC=C(C)C1C
InChIInChI=1S/C27H50O/c1-7-9-10-11-12-13-21-28-27-25(6)24(5)18-20-26(27)19-17-23(4)16-14-15-22(3)8-2/h18,20,22-23,25,27H,7-17,19,21H2,1-6H3
InChIKeyPPRGNBIJUJVZQX-UHFFFAOYSA-N
XLogP8.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 58.89
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-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
The IUPAC name of 1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene (CID 59229232) is 1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
The canonical SMILES for 1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene is CCCCCCCCOC1C(CCC(C)CCCC(C)CC)=CC=C(C)C1C.
What is the InChIKey of 1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
The InChIKey is PPRGNBIJUJVZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O/c1-7-9-10-11-12-13-21-28-27-25(6)24(5)18-20-26(27)19-17-23(4)16-14-15-22(3)8-2/h18,20,22-23,25,27H,7-17,19,21H2,1-6H3.
What are the key properties of 1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene has a molecular weight of 390.70 g/mol, XLogP of 8.89, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene is sourced from PubChem (CID 59229232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).