4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde

C17H28O2S — CID 91371594

IUPAC4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
SMILESCCC(OC1=CC=C(C=S)CC1)C(C)COC(C)(C)C
InChIInChI=1S/C17H28O2S/c1-6-16(13(2)11-18-17(3,4)5)19-15-9-7-14(12-20)8-10-15/h7,9,12-13,16H,6,8,10-11H2,1-5H3
InChIKeyPVMQBKDPZXZVNK-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.84
Rot. Bonds7

About 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde

4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde (PubChem CID 91371594) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde.

Molecular Properties

Compound Name4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
PubChem CID91371594
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
SMILESCCC(OC1=CC=C(C=S)CC1)C(C)COC(C)(C)C
InChIInChI=1S/C17H28O2S/c1-6-16(13(2)11-18-17(3,4)5)19-15-9-7-14(12-20)8-10-15/h7,9,12-13,16H,6,8,10-11H2,1-5H3
InChIKeyPVMQBKDPZXZVNK-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
The IUPAC name of 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde (CID 91371594) is 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde.
What is the SMILES notation for 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
The canonical SMILES for 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde is CCC(OC1=CC=C(C=S)CC1)C(C)COC(C)(C)C.
What is the InChIKey of 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
The InChIKey is PVMQBKDPZXZVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-6-16(13(2)11-18-17(3,4)5)19-15-9-7-14(12-20)8-10-15/h7,9,12-13,16H,6,8,10-11H2,1-5H3.
What are the key properties of 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde has a molecular weight of 296.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde is sourced from PubChem (CID 91371594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).