2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol

C19H32O — CID 24755576

IUPAC2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol
SMILESCCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13
InChIInChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h8,13-14,16,20H,6-7,9-12H2,1-5H3/t13?,14-,16?,19-/m0/s1
InChIKeyDJQHGOGCJXFILM-UOQGFUMSSA-N
MW276.46 g/mol
LogP4.80
Rot. Bonds3

About 2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol

2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol (PubChem CID 24755576) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol.

Molecular Properties

Compound Name2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol
PubChem CID24755576
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol
SMILESCCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13
InChIInChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h8,13-14,16,20H,6-7,9-12H2,1-5H3/t13?,14-,16?,19-/m0/s1
InChIKeyDJQHGOGCJXFILM-UOQGFUMSSA-N
XLogP4.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol?
The IUPAC name of 2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol (CID 24755576) is 2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol.
What is the SMILES notation for 2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol?
The canonical SMILES for 2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol is CCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13.
What is the InChIKey of 2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol?
The InChIKey is DJQHGOGCJXFILM-UOQGFUMSSA-N. The full InChI is InChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h8,13-14,16,20H,6-7,9-12H2,1-5H3/t13?,14-,16?,19-/m0/s1.
What are the key properties of 2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol?
2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol has a molecular weight of 276.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-4-enyl]butan-1-ol is sourced from PubChem (CID 24755576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).