2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol

C21H38O2 — CID 123673704

IUPAC2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol
SMILESCC(C)(C)C(C)(C(O)OC1CC2CC1C1CCCC21)C(C)(C)C
InChIInChI=1S/C21H38O2/c1-19(2,3)21(7,20(4,5)6)18(22)23-17-12-13-11-16(17)15-10-8-9-14(13)15/h13-18,22H,8-12H2,1-7H3
InChIKeyTUIHWNMJTYPEHT-UHFFFAOYSA-N
MW322.53 g/mol
LogP5.24
Rot. Bonds3

About 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol

2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol (PubChem CID 123673704) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol.

Molecular Properties

Compound Name2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol
PubChem CID123673704
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol
SMILESCC(C)(C)C(C)(C(O)OC1CC2CC1C1CCCC21)C(C)(C)C
InChIInChI=1S/C21H38O2/c1-19(2,3)21(7,20(4,5)6)18(22)23-17-12-13-11-16(17)15-10-8-9-14(13)15/h13-18,22H,8-12H2,1-7H3
InChIKeyTUIHWNMJTYPEHT-UHFFFAOYSA-N
XLogP5.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol with MolForge

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Related Compounds

2-tert-butyl-2,4,4-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-1-ol
CID 123861647
(8S)-8-propan-2-yloxytricyclo[5.2.1.02,6]decane
CID 144560976
8-(3,4,4-trimethylpent-1-en-2-yloxy)tricyclo[5.2.1.02,6]decane
CID 123684704
1-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]adamantane
CID 71135606
potassium [(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanyl]oxymethanedithioate
CID 131841816
8-(2-methylprop-1-enoxy)tricyclo[5.2.1.02,6]decane
CID 59602559
[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate
CID 59204150
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
azane;8-tricyclo[5.2.1.02,6]decanyl 2,2,2-trifluoroacetate
CID 174404217
8-(1-phenoxypropan-2-yloxy)tricyclo[5.2.1.02,6]decane
CID 71174950
8-tricyclo[5.2.1.02,6]decanyl 2-ethyl-2-methylbut-3-enoate
CID 144690452
potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid
CID 45479729

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol?
The IUPAC name of 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol (CID 123673704) is 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol.
What is the SMILES notation for 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol?
The canonical SMILES for 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol is CC(C)(C)C(C)(C(O)OC1CC2CC1C1CCCC21)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol?
The InChIKey is TUIHWNMJTYPEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-19(2,3)21(7,20(4,5)6)18(22)23-17-12-13-11-16(17)15-10-8-9-14(13)15/h13-18,22H,8-12H2,1-7H3.
What are the key properties of 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol?
2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol has a molecular weight of 322.53 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,3,3-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)butan-1-ol is sourced from PubChem (CID 123673704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).