(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate

C13H18O4 — CID 154557450

IUPAC(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(O)(CC1(O)C3)C2
InChIInChI=1S/C13H18O4/c1-8(2)10(14)17-13-5-9-3-11(15,7-13)6-12(13,16)4-9/h9,15-16H,1,3-7H2,2H3
InChIKeyUCYQCNUZRAXWON-UHFFFAOYSA-N
MW238.28 g/mol
LogP0.91
Rot. Bonds2

About (1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate

(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate (PubChem CID 154557450) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate
PubChem CID154557450
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(O)(CC1(O)C3)C2
InChIInChI=1S/C13H18O4/c1-8(2)10(14)17-13-5-9-3-11(15,7-13)6-12(13,16)4-9/h9,15-16H,1,3-7H2,2H3
InChIKeyUCYQCNUZRAXWON-UHFFFAOYSA-N
XLogP0.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 66766626
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
adamantane-1,3-diol;2-methylprop-2-enoic acid
CID 53445274
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 140650831
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
(2-hydroxy-3,5-dimethyl-1-adamantyl) 2-methylprop-2-enoate
CID 150340384
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218

Frequently Asked Questions

What is the IUPAC name of (1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate?
The IUPAC name of (1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate (CID 154557450) is (1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate?
The canonical SMILES for (1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(O)(CC1(O)C3)C2.
What is the InChIKey of (1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate?
The InChIKey is UCYQCNUZRAXWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)10(14)17-13-5-9-3-11(15,7-13)6-12(13,16)4-9/h9,15-16H,1,3-7H2,2H3.
What are the key properties of (1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate?
(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 154557450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).