4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate

C20H30O4 — CID 59157316

IUPAC4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate
SMILESC=C(C)C(=O)OCCCCOC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C20H30O4/c1-14(2)17(21)23-6-4-5-7-24-18(22)20-11-15-8-16(12-20)10-19(3,9-15)13-20/h15-16H,1,4-13H2,2-3H3
InChIKeyPDHGIYLNRDIPBA-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.04
Rot. Bonds7

About 4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate

4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate (PubChem CID 59157316) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate
PubChem CID59157316
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate
SMILESC=C(C)C(=O)OCCCCOC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C20H30O4/c1-14(2)17(21)23-6-4-5-7-24-18(22)20-11-15-8-16(12-20)10-19(3,9-15)13-20/h15-16H,1,4-13H2,2-3H3
InChIKeyPDHGIYLNRDIPBA-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate (CID 59157316) is 4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate is C=C(C)C(=O)OCCCCOC(=O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate?
The InChIKey is PDHGIYLNRDIPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-14(2)17(21)23-6-4-5-7-24-18(22)20-11-15-8-16(12-20)10-19(3,9-15)13-20/h15-16H,1,4-13H2,2-3H3.
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate?
4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate is sourced from PubChem (CID 59157316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).