butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol

C20H32O7 — CID 160606085

IUPACbutan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol
SMILESCC(C)(O)C#CC#CC(C)(C)O.CCC(C)OC(=O)OC(=O)OC(C)CC
InChIInChI=1S/C10H18O5.C10H14O2/c1-5-7(3)13-9(11)15-10(12)14-8(4)6-2;1-9(2,11)7-5-6-8-10(3,4)12/h7-8H,5-6H2,1-4H3;11-12H,1-4H3
InChIKeyREWQEZWLNNRONA-UHFFFAOYSA-N
MW384.47 g/mol
LogP3.41
Rot. Bonds4

About butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol

butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol (PubChem CID 160606085) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol.

Molecular Properties

Compound Namebutan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol
PubChem CID160606085
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Namebutan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol
SMILESCC(C)(O)C#CC#CC(C)(C)O.CCC(C)OC(=O)OC(=O)OC(C)CC
InChIInChI=1S/C10H18O5.C10H14O2/c1-5-7(3)13-9(11)15-10(12)14-8(4)6-2;1-9(2,11)7-5-6-8-10(3,4)12/h7-8H,5-6H2,1-4H3;11-12H,1-4H3
InChIKeyREWQEZWLNNRONA-UHFFFAOYSA-N
XLogP3.41
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol 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

butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
butan-2-yloxycarbonyl cyclohexanecarboxylate
CID 23002569
butan-2-yl butan-2-ylperoxycarbonyloxy carbonate
CID 171636508
dibutan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989360
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
[(2S)-butan-2-yl] cyclopropyl carbonate
CID 173085472
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
butan-2-yl propanoate;sulfur dioxide
CID 159892772

Frequently Asked Questions

What is the IUPAC name of butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol?
The IUPAC name of butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol (CID 160606085) is butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol.
What is the SMILES notation for butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol?
The canonical SMILES for butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol is CC(C)(O)C#CC#CC(C)(C)O.CCC(C)OC(=O)OC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol?
The InChIKey is REWQEZWLNNRONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C10H14O2/c1-5-7(3)13-9(11)15-10(12)14-8(4)6-2;1-9(2,11)7-5-6-8-10(3,4)12/h7-8H,5-6H2,1-4H3;11-12H,1-4H3.
What are the key properties of butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol?
butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol has a molecular weight of 384.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl butan-2-yloxycarbonyl carbonate;2,7-dimethylocta-3,5-diyne-2,7-diol is sourced from PubChem (CID 160606085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).