butyl adamantane-1-carboxylate

C15H24O2 — CID 12670037

IUPACbutyl adamantane-1-carboxylate
SMILESCCCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24O2/c1-2-3-4-17-14(16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,2-10H2,1H3
InChIKeyGUMRTIDEFRAFTH-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.55
Rot. Bonds4

About butyl adamantane-1-carboxylate

butyl adamantane-1-carboxylate (PubChem CID 12670037) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is butyl adamantane-1-carboxylate.

Molecular Properties

Compound Namebutyl adamantane-1-carboxylate
PubChem CID12670037
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namebutyl adamantane-1-carboxylate
SMILESCCCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24O2/c1-2-3-4-17-14(16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,2-10H2,1H3
InChIKeyGUMRTIDEFRAFTH-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantanecarboxylic acid
CID 13235
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6S)-rel-
CID 11735763
Ethyl 1-adamantanecarboxylate
CID 123141
3-Ethyladamantane-1-carboxylic acid
CID 2736354
3,5,7-Trimethyladamantane-1-carboxylic acid
CID 2802268
Tricyclo(3.3.1.13,7)decane-1-acetic acid, methyl ester
CID 141339
3,5-Dimethyladamantane-1-carboxylic acid
CID 2736224
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6R)-rel-
CID 44148952
Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester
CID 136553
3-Methyladamantane-1-carboxylic acid
CID 286125
3-(1-Adamantyl)propanoic acid
CID 713494
(3-Ethyl-1-adamantyl)acetic acid
CID 3855143

Frequently Asked Questions

What is the IUPAC name of butyl adamantane-1-carboxylate?
The IUPAC name of butyl adamantane-1-carboxylate (CID 12670037) is butyl adamantane-1-carboxylate.
What is the SMILES notation for butyl adamantane-1-carboxylate?
The canonical SMILES for butyl adamantane-1-carboxylate is CCCCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of butyl adamantane-1-carboxylate?
The InChIKey is GUMRTIDEFRAFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-2-3-4-17-14(16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,2-10H2,1H3.
What are the key properties of butyl adamantane-1-carboxylate?
butyl adamantane-1-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl adamantane-1-carboxylate is sourced from PubChem (CID 12670037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).