(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate

C17H27IO3 — CID 129168313

IUPAC(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate
SMILESCCC(I)C(=O)OCOCC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27IO3/c1-3-15(18)16(19)21-10-20-9-17(2)13-5-11-4-12(7-13)8-14(17)6-11/h11-15H,3-10H2,1-2H3
InChIKeyMPBDHVQSHGSVJP-UHFFFAOYSA-N
MW406.30 g/mol
LogP4.18
Rot. Bonds6

About (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate

(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate (PubChem CID 129168313) has the molecular formula C17H27IO3 and a molecular weight of 406.30 g/mol. Its IUPAC name is (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate
PubChem CID129168313
Molecular FormulaC17H27IO3
Molecular Weight406.30 g/mol
Exact Mass406.10
IUPAC Name(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate
SMILESCCC(I)C(=O)OCOCC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27IO3/c1-3-15(18)16(19)21-10-20-9-17(2)13-5-11-4-12(7-13)8-14(17)6-11/h11-15H,3-10H2,1-2H3
InChIKeyMPBDHVQSHGSVJP-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate?
The IUPAC name of (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate (CID 129168313) is (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate.
What is the SMILES notation for (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate?
The canonical SMILES for (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate is CCC(I)C(=O)OCOCC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate?
The InChIKey is MPBDHVQSHGSVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27IO3/c1-3-15(18)16(19)21-10-20-9-17(2)13-5-11-4-12(7-13)8-14(17)6-11/h11-15H,3-10H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate?
(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate has a molecular weight of 406.30 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate is sourced from PubChem (CID 129168313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).