2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol

C46H88O3 — CID 69039410

IUPAC2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol
SMILESCCCCCCCCCCCCCCCCOC1(OCCCCCCCCCCCCCCCC)C=C(C(C)(C)C)C(O)=C(C(C)(C)C)C1
InChIInChI=1S/C46H88O3/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48-46(39-41(44(3,4)5)43(47)42(40-46)45(6,7)8)49-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h39,47H,9-38,40H2,1-8H3
InChIKeyYDVXJJFQTSFHMM-UHFFFAOYSA-N
MW689.21 g/mol
LogP15.91
Rot. Bonds32

About 2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol

2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol (PubChem CID 69039410) has the molecular formula C46H88O3 and a molecular weight of 689.21 g/mol. Its IUPAC name is 2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol
PubChem CID69039410
Molecular FormulaC46H88O3
Molecular Weight689.21 g/mol
Exact Mass688.67
IUPAC Name2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol
SMILESCCCCCCCCCCCCCCCCOC1(OCCCCCCCCCCCCCCCC)C=C(C(C)(C)C)C(O)=C(C(C)(C)C)C1
InChIInChI=1S/C46H88O3/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48-46(39-41(44(3,4)5)43(47)42(40-46)45(6,7)8)49-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h39,47H,9-38,40H2,1-8H3
InChIKeyYDVXJJFQTSFHMM-UHFFFAOYSA-N
XLogP15.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.21
LogP ≤ 515.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol?
The IUPAC name of 2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol (CID 69039410) is 2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol?
The canonical SMILES for 2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol is CCCCCCCCCCCCCCCCOC1(OCCCCCCCCCCCCCCCC)C=C(C(C)(C)C)C(O)=C(C(C)(C)C)C1.
What is the InChIKey of 2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol?
The InChIKey is YDVXJJFQTSFHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88O3/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48-46(39-41(44(3,4)5)43(47)42(40-46)45(6,7)8)49-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h39,47H,9-38,40H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol?
2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol has a molecular weight of 689.21 g/mol, XLogP of 15.91, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4,4-dihexadecoxycyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 69039410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).