3-(adamantane-1-carbonyloxy)-4-methylpentanoate

C17H25O4- — CID 140752897

IUPAC3-(adamantane-1-carbonyloxy)-4-methylpentanoate
SMILESCC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O4/c1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,19)/p-1
InChIKeyNELQZFFYJLGYCK-UHFFFAOYSA-M
MW293.38 g/mol
LogP1.91
Rot. Bonds5

About 3-(adamantane-1-carbonyloxy)-4-methylpentanoate

3-(adamantane-1-carbonyloxy)-4-methylpentanoate (PubChem CID 140752897) has the molecular formula C17H25O4- and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-4-methylpentanoate
PubChem CID140752897
Molecular FormulaC17H25O4-
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name3-(adamantane-1-carbonyloxy)-4-methylpentanoate
SMILESCC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O4/c1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,19)/p-1
InChIKeyNELQZFFYJLGYCK-UHFFFAOYSA-M
XLogP1.91
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(adamantane-1-carbonyloxy)-4-methylpentanoate 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

3-(adamantane-1-carbonyloxy)-3-phenylpropanoate
CID 140784123
[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
CID 137488462
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate
CID 7514502
[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 5022944
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid
CID 122607648
1-pyridin-4-ylethyl adamantane-1-carboxylate
CID 23355087
(3R)-5-(1-adamantylamino)-3-methyl-5-oxopentanoate
CID 7321356
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873769
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283188
2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate
CID 21083076

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate (CID 140752897) is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate is CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate?
The InChIKey is NELQZFFYJLGYCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26O4/c1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,19)/p-1.
What are the key properties of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate?
3-(adamantane-1-carbonyloxy)-4-methylpentanoate has a molecular weight of 293.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate is sourced from PubChem (CID 140752897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).