1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol

C17H30O3 — CID 142690933

IUPAC1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol
SMILESCOC1=CCC(O)(OCCC(C)CCCC(C)C)C=C1
InChIInChI=1S/C17H30O3/c1-14(2)6-5-7-15(3)10-13-20-17(18)11-8-16(19-4)9-12-17/h8-9,11,14-15,18H,5-7,10,12-13H2,1-4H3
InChIKeySGJTZRGTPZMZPE-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.03
Rot. Bonds9

About 1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol

1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol (PubChem CID 142690933) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol
PubChem CID142690933
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol
SMILESCOC1=CCC(O)(OCCC(C)CCCC(C)C)C=C1
InChIInChI=1S/C17H30O3/c1-14(2)6-5-7-15(3)10-13-20-17(18)11-8-16(19-4)9-12-17/h8-9,11,14-15,18H,5-7,10,12-13H2,1-4H3
InChIKeySGJTZRGTPZMZPE-UHFFFAOYSA-N
XLogP4.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol (CID 142690933) is 1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol is COC1=CCC(O)(OCCC(C)CCCC(C)C)C=C1.
What is the InChIKey of 1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol?
The InChIKey is SGJTZRGTPZMZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-14(2)6-5-7-15(3)10-13-20-17(18)11-8-16(19-4)9-12-17/h8-9,11,14-15,18H,5-7,10,12-13H2,1-4H3.
What are the key properties of 1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol?
1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol has a molecular weight of 282.42 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctoxy)-4-methoxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 142690933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).