2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal

C18H28O — CID 24755571

IUPAC2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal
SMILESCC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
InChIInChI=1S/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1
InChIKeyUZEYTOTWRRZDNB-UAGUUWOPSA-N
MW260.42 g/mol
LogP4.76
Rot. Bonds2

About 2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal

2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal (PubChem CID 24755571) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal.

Molecular Properties

Compound Name2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal
PubChem CID24755571
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal
SMILESCC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
InChIInChI=1S/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1
InChIKeyUZEYTOTWRRZDNB-UAGUUWOPSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal?
The IUPAC name of 2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal (CID 24755571) is 2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal.
What is the SMILES notation for 2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal?
The canonical SMILES for 2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal is CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1.
What is the InChIKey of 2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal?
The InChIKey is UZEYTOTWRRZDNB-UAGUUWOPSA-N. The full InChI is InChI=1S/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1.
What are the key properties of 2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal?
2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal has a molecular weight of 260.42 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal is sourced from PubChem (CID 24755571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).