adamantane-1,3-diol;2-methylprop-2-enoic acid

C14H22O4 — CID 53445274

IUPACadamantane-1,3-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.OC12CC3CC(C1)CC(O)(C3)C2
InChIInChI=1S/C10H16O2.C4H6O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9;1-3(2)4(5)6/h7-8,11-12H,1-6H2;1H2,2H3,(H,5,6)
InChIKeyVRIRZCASKFIYQJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.71
Rot. Bonds1

About adamantane-1,3-diol;2-methylprop-2-enoic acid

adamantane-1,3-diol;2-methylprop-2-enoic acid (PubChem CID 53445274) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is adamantane-1,3-diol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameadamantane-1,3-diol;2-methylprop-2-enoic acid
PubChem CID53445274
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameadamantane-1,3-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.OC12CC3CC(C1)CC(O)(C3)C2
InChIInChI=1S/C10H16O2.C4H6O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9;1-3(2)4(5)6/h7-8,11-12H,1-6H2;1H2,2H3,(H,5,6)
InChIKeyVRIRZCASKFIYQJ-UHFFFAOYSA-N
XLogP1.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

adamantane;bis(2-methylprop-2-enoic acid)
CID 146540937
N-(3-hydroxy-1-adamantyl)acetamide
CID 2842792
N-[(5S,7S)-3-hydroxy-1-adamantyl]acetamide
CID 98051722
3-(3-hydroxy-1-adamantyl)adamantan-1-ol
CID 14984938
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
[2-(hydroxymethyl)cyclopropyl]methanol;bis(2-methylprop-2-enoic acid)
CID 68927057
3-[(3-hydroxy-1-adamantyl)amino]butan-2-one
CID 118500804
3-(1-hydroxy-2-methylprop-2-enoxy)adamantan-1-ol
CID 149276940
3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate
CID 131731369
3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid
CID 6928724
cyclohexane;2-methylprop-2-enoic acid
CID 66795649

Frequently Asked Questions

What is the IUPAC name of adamantane-1,3-diol;2-methylprop-2-enoic acid?
The IUPAC name of adamantane-1,3-diol;2-methylprop-2-enoic acid (CID 53445274) is adamantane-1,3-diol;2-methylprop-2-enoic acid.
What is the SMILES notation for adamantane-1,3-diol;2-methylprop-2-enoic acid?
The canonical SMILES for adamantane-1,3-diol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.OC12CC3CC(C1)CC(O)(C3)C2.
What is the InChIKey of adamantane-1,3-diol;2-methylprop-2-enoic acid?
The InChIKey is VRIRZCASKFIYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C4H6O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9;1-3(2)4(5)6/h7-8,11-12H,1-6H2;1H2,2H3,(H,5,6).
What are the key properties of adamantane-1,3-diol;2-methylprop-2-enoic acid?
adamantane-1,3-diol;2-methylprop-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.71, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1,3-diol;2-methylprop-2-enoic acid is sourced from PubChem (CID 53445274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).