methyl 3,5-dimethyladamantane-1-carboxylate

C14H22O2 — CID 2834543

IUPACmethyl 3,5-dimethyladamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C14H22O2/c1-12-4-10-5-13(2,7-12)9-14(6-10,8-12)11(15)16-3/h10H,4-9H2,1-3H3
InChIKeyKKHBYYBTKDEXEI-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.16
Rot. Bonds1

About methyl 3,5-dimethyladamantane-1-carboxylate

methyl 3,5-dimethyladamantane-1-carboxylate (PubChem CID 2834543) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl 3,5-dimethyladamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyladamantane-1-carboxylate
PubChem CID2834543
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl 3,5-dimethyladamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C14H22O2/c1-12-4-10-5-13(2,7-12)9-14(6-10,8-12)11(15)16-3/h10H,4-9H2,1-3H3
InChIKeyKKHBYYBTKDEXEI-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Adamantanecarboxylic acid
CID 13235
1-Adamantaneacetic acid
CID 123221
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)dec-1,3-diyldi(acetic acid)
CID 86624
Tricyclo(3.3.1.13,7)decane-1-acetic acid, methyl ester
CID 141339
3,5-Dimethyladamantane-1-carboxylic acid
CID 2736224
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 methyl 3,5-dimethyladamantane-1-carboxylate?
The IUPAC name of methyl 3,5-dimethyladamantane-1-carboxylate (CID 2834543) is methyl 3,5-dimethyladamantane-1-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyladamantane-1-carboxylate?
The canonical SMILES for methyl 3,5-dimethyladamantane-1-carboxylate is COC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of methyl 3,5-dimethyladamantane-1-carboxylate?
The InChIKey is KKHBYYBTKDEXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-12-4-10-5-13(2,7-12)9-14(6-10,8-12)11(15)16-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 3,5-dimethyladamantane-1-carboxylate?
methyl 3,5-dimethyladamantane-1-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyladamantane-1-carboxylate is sourced from PubChem (CID 2834543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).