1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate

C18H27O2- — CID 163640101

IUPAC1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate
SMILESCC(C)=C([O-])OC1CC2CC1(C)C1C2C2CCC1(C)C2
InChIInChI=1S/C18H28O2/c1-10(2)16(19)20-13-7-12-9-18(13,4)15-14(12)11-5-6-17(15,3)8-11/h11-15,19H,5-9H2,1-4H3/p-1
InChIKeyJJVHFMPKTDHCTL-UHFFFAOYSA-M
MW275.41 g/mol
LogP3.47
Rot. Bonds2

About 1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate

1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate (PubChem CID 163640101) has the molecular formula C18H27O2- and a molecular weight of 275.41 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate.

Molecular Properties

Compound Name1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate
PubChem CID163640101
Molecular FormulaC18H27O2-
Molecular Weight275.41 g/mol
Exact Mass275.20
IUPAC Name1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate
SMILESCC(C)=C([O-])OC1CC2CC1(C)C1C2C2CCC1(C)C2
InChIInChI=1S/C18H28O2/c1-10(2)16(19)20-13-7-12-9-18(13,4)15-14(12)11-5-6-17(15,3)8-11/h11-15,19H,5-9H2,1-4H3/p-1
InChIKeyJJVHFMPKTDHCTL-UHFFFAOYSA-M
XLogP3.47
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate?
The IUPAC name of 1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate (CID 163640101) is 1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate.
What is the SMILES notation for 1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate?
The canonical SMILES for 1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate is CC(C)=C([O-])OC1CC2CC1(C)C1C2C2CCC1(C)C2.
What is the InChIKey of 1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate?
The InChIKey is JJVHFMPKTDHCTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28O2/c1-10(2)16(19)20-13-7-12-9-18(13,4)15-14(12)11-5-6-17(15,3)8-11/h11-15,19H,5-9H2,1-4H3/p-1.
What are the key properties of 1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate?
1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate has a molecular weight of 275.41 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-methylprop-1-en-1-olate is sourced from PubChem (CID 163640101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).