[4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate

C16H21ClO4 — CID 130332824

IUPAC[4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)C(C)(OC(=O)CCl)C3C2
InChIInChI=1S/C16H21ClO4/c1-9(2)14(19)21-16-5-10-4-11(6-16)15(3,12(10)7-16)20-13(18)8-17/h10-12H,1,4-8H2,2-3H3
InChIKeyKXACZYKJDHSYEC-UHFFFAOYSA-N
MW312.79 g/mol
LogP2.84
Rot. Bonds4

About [4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate

[4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate (PubChem CID 130332824) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is [4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate
PubChem CID130332824
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name[4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)C(C)(OC(=O)CCl)C3C2
InChIInChI=1S/C16H21ClO4/c1-9(2)14(19)21-16-5-10-4-11(6-16)15(3,12(10)7-16)20-13(18)8-17/h10-12H,1,4-8H2,2-3H3
InChIKeyKXACZYKJDHSYEC-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
(8-ethyl-8-tricyclo[5.3.1.04,9]undecanyl) 2-methylprop-2-enoate
CID 148584656
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
CID 88887731
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 66766626
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
[5-(2-methylprop-2-enoyloxy)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)-2-adamantyl] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 87413036
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate (CID 130332824) is [4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C1)C(C)(OC(=O)CCl)C3C2.
What is the InChIKey of [4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate?
The InChIKey is KXACZYKJDHSYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-9(2)14(19)21-16-5-10-4-11(6-16)15(3,12(10)7-16)20-13(18)8-17/h10-12H,1,4-8H2,2-3H3.
What are the key properties of [4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate?
[4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate has a molecular weight of 312.79 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 130332824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).