1-adamantyl 1-chloropentyl carbonate

C16H25ClO3 — CID 134880861

IUPAC1-adamantyl 1-chloropentyl carbonate
SMILESCCCCC(Cl)OC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25ClO3/c1-2-3-4-14(17)19-15(18)20-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14H,2-10H2,1H3
InChIKeySPLIDVAUGGDTJC-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.86
Rot. Bonds5

About 1-adamantyl 1-chloropentyl carbonate

1-adamantyl 1-chloropentyl carbonate (PubChem CID 134880861) has the molecular formula C16H25ClO3 and a molecular weight of 300.83 g/mol. Its IUPAC name is 1-adamantyl 1-chloropentyl carbonate.

Molecular Properties

Compound Name1-adamantyl 1-chloropentyl carbonate
PubChem CID134880861
Molecular FormulaC16H25ClO3
Molecular Weight300.83 g/mol
Exact Mass300.15
IUPAC Name1-adamantyl 1-chloropentyl carbonate
SMILESCCCCC(Cl)OC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25ClO3/c1-2-3-4-14(17)19-15(18)20-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14H,2-10H2,1H3
InChIKeySPLIDVAUGGDTJC-UHFFFAOYSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-adamantyl 1-chloropentyl 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

1-(1-adamantyl)pentan-1-ol
CID 584500
1-chlorooctyl methyl carbonate
CID 88749433
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
1-chloropentyl cyclopentanecarboxylate
CID 174299638
bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate
CID 174336108
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
1-adamantyl 3-oxooctadecanoate
CID 175526867
1-adamantyl amino carbonate
CID 69008372
bis(1-chloropentyl) dodecanedioate
CID 174646222
1-chloropentyl 2-aminoacetate
CID 155272437
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid
CID 173281361

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 1-chloropentyl carbonate?
The IUPAC name of 1-adamantyl 1-chloropentyl carbonate (CID 134880861) is 1-adamantyl 1-chloropentyl carbonate.
What is the SMILES notation for 1-adamantyl 1-chloropentyl carbonate?
The canonical SMILES for 1-adamantyl 1-chloropentyl carbonate is CCCCC(Cl)OC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 1-chloropentyl carbonate?
The InChIKey is SPLIDVAUGGDTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3/c1-2-3-4-14(17)19-15(18)20-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14H,2-10H2,1H3.
What are the key properties of 1-adamantyl 1-chloropentyl carbonate?
1-adamantyl 1-chloropentyl carbonate has a molecular weight of 300.83 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 1-chloropentyl carbonate is sourced from PubChem (CID 134880861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).