(2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C28H38O4 — CID 142660849

IUPAC(2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESC=C(C(=O)OC)C12C3CCC(C3)C1C1CC2CC1C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H38O4/c1-14(25(29)31-3)28-18-5-4-17(11-18)24(28)22-12-21(28)13-23(22)26(30)32-27(2)19-7-15-6-16(9-19)10-20(27)8-15/h15-24H,1,4-13H2,2-3H3
InChIKeyCFJKVRFSCGWAMT-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.16
Rot. Bonds4

About (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 142660849) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID142660849
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESC=C(C(=O)OC)C12C3CCC(C3)C1C1CC2CC1C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H38O4/c1-14(25(29)31-3)28-18-5-4-17(11-18)24(28)22-12-21(28)13-23(22)26(30)32-27(2)19-7-15-6-16(9-19)10-20(27)8-15/h15-24H,1,4-13H2,2-3H3
InChIKeyCFJKVRFSCGWAMT-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 142660849) is (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is C=C(C(=O)OC)C12C3CCC(C3)C1C1CC2CC1C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is CFJKVRFSCGWAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-14(25(29)31-3)28-18-5-4-17(11-18)24(28)22-12-21(28)13-23(22)26(30)32-27(2)19-7-15-6-16(9-19)10-20(27)8-15/h15-24H,1,4-13H2,2-3H3.
What are the key properties of (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 7-(3-methoxy-3-oxoprop-1-en-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 142660849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).