[(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate

C16H24O3 — CID 101032837

IUPAC[(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate
SMILESC=C[C@@](C)(OC(=O)OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O3/c1-4-15(2,19-14(17)18-3)16-8-11-5-12(9-16)7-13(6-11)10-16/h4,11-13H,1,5-10H2,2-3H3/t11?,12?,13?,15-,16?/m1/s1
InChIKeyDLVQFNNDZRKBIP-ANNMTPNPSA-N
MW264.36 g/mol
LogP3.93
Rot. Bonds3

About [(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate

[(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate (PubChem CID 101032837) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate.

Molecular Properties

Compound Name[(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate
PubChem CID101032837
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate
SMILESC=C[C@@](C)(OC(=O)OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O3/c1-4-15(2,19-14(17)18-3)16-8-11-5-12(9-16)7-13(6-11)10-16/h4,11-13H,1,5-10H2,2-3H3/t11?,12?,13?,15-,16?/m1/s1
InChIKeyDLVQFNNDZRKBIP-ANNMTPNPSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate?
The IUPAC name of [(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate (CID 101032837) is [(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate.
What is the SMILES notation for [(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate?
The canonical SMILES for [(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate is C=C[C@@](C)(OC(=O)OC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate?
The InChIKey is DLVQFNNDZRKBIP-ANNMTPNPSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-15(2,19-14(17)18-3)16-8-11-5-12(9-16)7-13(6-11)10-16/h4,11-13H,1,5-10H2,2-3H3/t11?,12?,13?,15-,16?/m1/s1.
What are the key properties of [(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate?
[(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate has a molecular weight of 264.36 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate is sourced from PubChem (CID 101032837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).