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

C16H24O3 — CID 101032838

IUPAC[(2S)-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?/m0/s1
InChIKeyDLVQFNNDZRKBIP-NTUGICLWSA-N
MW264.36 g/mol
LogP3.93
Rot. Bonds3

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

[(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate (PubChem CID 101032838) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate.

Molecular Properties

Compound Name[(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate
PubChem CID101032838
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[(2S)-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?/m0/s1
InChIKeyDLVQFNNDZRKBIP-NTUGICLWSA-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'}

Analyze [(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
adamantane;ethenyl methyl carbonate
CID 22116710
methyl 2-(1-adamantyl)-2,2-dichloroacetate
CID 10401264
acetic acid;1-tert-butyladamantane
CID 66772325
[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
CID 130411405
[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate
CID 174626200
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801
2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate
CID 139934526
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
2-(1-adamantyl)propan-2-yl formate
CID 21182559
methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate
CID 134907868
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate?
The IUPAC name of [(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate (CID 101032838) is [(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate.
What is the SMILES notation for [(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate?
The canonical SMILES for [(2S)-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 [(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate?
The InChIKey is DLVQFNNDZRKBIP-NTUGICLWSA-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?/m0/s1.
What are the key properties of [(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate?
[(2S)-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 [(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate is sourced from PubChem (CID 101032838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).