3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol

C27H50O2 — CID 59229331

IUPAC3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)CC
InChIInChI=1S/C27H50O2/c1-7-9-10-11-12-13-19-29-27-24(6)23(5)26(28)20-25(27)18-17-22(4)16-14-15-21(3)8-2/h20-23,26,28H,7-19H2,1-6H3
InChIKeyYGMMLAIYIXEIOW-UHFFFAOYSA-N
MW406.70 g/mol
LogP8.21
Rot. Bonds16

About 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol

3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol (PubChem CID 59229331) has the molecular formula C27H50O2 and a molecular weight of 406.70 g/mol. Its IUPAC name is 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
PubChem CID59229331
Molecular FormulaC27H50O2
Molecular Weight406.70 g/mol
Exact Mass406.38
IUPAC Name3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)CC
InChIInChI=1S/C27H50O2/c1-7-9-10-11-12-13-19-29-27-24(6)23(5)26(28)20-25(27)18-17-22(4)16-14-15-21(3)8-2/h20-23,26,28H,7-19H2,1-6H3
InChIKeyYGMMLAIYIXEIOW-UHFFFAOYSA-N
XLogP8.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?
The IUPAC name of 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol (CID 59229331) is 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol is CCCCCCCCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)CC.
What is the InChIKey of 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?
The InChIKey is YGMMLAIYIXEIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O2/c1-7-9-10-11-12-13-19-29-27-24(6)23(5)26(28)20-25(27)18-17-22(4)16-14-15-21(3)8-2/h20-23,26,28H,7-19H2,1-6H3.
What are the key properties of 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?
3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol has a molecular weight of 406.70 g/mol, XLogP of 8.21, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 59229331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).