propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate

C14H22O4 — CID 175219736

IUPACpropan-2-yl 2,4-dihydroxyadamantane-1-carboxylate
SMILESCC(C)OC(=O)C12CC3CC(C1)C(O)C(C3)C2O
InChIInChI=1S/C14H22O4/c1-7(2)18-13(17)14-5-8-3-9(6-14)11(15)10(4-8)12(14)16/h7-12,15-16H,3-6H2,1-2H3
InChIKeySKEGRFDTFGZHEB-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.10
Rot. Bonds2

About propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate

propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate (PubChem CID 175219736) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dihydroxyadamantane-1-carboxylate
PubChem CID175219736
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namepropan-2-yl 2,4-dihydroxyadamantane-1-carboxylate
SMILESCC(C)OC(=O)C12CC3CC(C1)C(O)C(C3)C2O
InChIInChI=1S/C14H22O4/c1-7(2)18-13(17)14-5-8-3-9(6-14)11(15)10(4-8)12(14)16/h7-12,15-16H,3-6H2,1-2H3
InChIKeySKEGRFDTFGZHEB-UHFFFAOYSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate
CID 57085766
1-ethyladamantane-2,4-diol
CID 175122175
1-(2-hydroxy-1-adamantyl)ethanone
CID 591962
adamantane-2,4-diol;propan-2-yl formate
CID 175207734
2-methyladamantane-1,4-diol
CID 150043877
1-adamantyl 2,4-dimethylpent-2-enoate
CID 68531098
1-(4-hydroxy-1-adamantyl)ethanone
CID 14147100
5-(1-adamantyl)adamantan-2-ol
CID 68898703
silver 2-hydroxyadamantane-1-carboxylate
CID 158834980
2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid
CID 167267232
cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
CID 56601612
[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate
CID 89280250

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate?
The IUPAC name of propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate (CID 175219736) is propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate is CC(C)OC(=O)C12CC3CC(C1)C(O)C(C3)C2O.
What is the InChIKey of propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate?
The InChIKey is SKEGRFDTFGZHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-7(2)18-13(17)14-5-8-3-9(6-14)11(15)10(4-8)12(14)16/h7-12,15-16H,3-6H2,1-2H3.
What are the key properties of propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate?
propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dihydroxyadamantane-1-carboxylate is sourced from PubChem (CID 175219736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).