(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate

C16H24O4 — CID 134187130

IUPAC(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CC2CC(CC(C)(OC(C)=O)C2)C1
InChIInChI=1S/C16H24O4/c1-5-14(18)20-16(4)9-12-6-13(10-16)8-15(3,7-12)19-11(2)17/h5,12-13H,1,6-10H2,2-4H3
InChIKeyQVLLQQCSPOWJJK-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.01
Rot. Bonds3

About (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate

(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate (PubChem CID 134187130) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate.

Molecular Properties

Compound Name(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
PubChem CID134187130
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CC2CC(CC(C)(OC(C)=O)C2)C1
InChIInChI=1S/C16H24O4/c1-5-14(18)20-16(4)9-12-6-13(10-16)8-15(3,7-12)19-11(2)17/h5,12-13H,1,6-10H2,2-4H3
InChIKeyQVLLQQCSPOWJJK-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate with MolForge

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Related Compounds

(8-hydroxy-4-methyl-4-tricyclo[5.2.1.02,6]decanyl) prop-2-enoate
CID 22898172
(1-methyl-3-oxocyclobutyl) prop-2-enoate
CID 154597536
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate
CID 86759008
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860
[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
CID 69220287
[3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate
CID 163940985
(1,1,4-trimethylsilinan-4-yl) prop-2-enoate
CID 18381221
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
(2-ethyl-1-adamantyl) prop-2-enoate
CID 66603448
(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate?
The IUPAC name of (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate (CID 134187130) is (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate.
What is the SMILES notation for (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate?
The canonical SMILES for (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate is C=CC(=O)OC1(C)CC2CC(CC(C)(OC(C)=O)C2)C1.
What is the InChIKey of (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate?
The InChIKey is QVLLQQCSPOWJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-14(18)20-16(4)9-12-6-13(10-16)8-15(3,7-12)19-11(2)17/h5,12-13H,1,6-10H2,2-4H3.
What are the key properties of (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate?
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate has a molecular weight of 280.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate is sourced from PubChem (CID 134187130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).