bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene

C19H24O2 — CID 86604939

IUPACbicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene
SMILESC1=CC2CCC1C2.C=CC(=O)OC.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H10.C4H6O2/c1-2-8-6-4-3-5-7-8;1-2-7-4-3-6(1)5-7;1-3-4(5)6-2/h2-7H,1H2;1-2,6-7H,3-5H2;3H,1H2,2H3
InChIKeyLAQVFXCPUCCCHV-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.65
Rot. Bonds2

About bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene

bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene (PubChem CID 86604939) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene
PubChem CID86604939
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Namebicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene
SMILESC1=CC2CCC1C2.C=CC(=O)OC.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H10.C4H6O2/c1-2-8-6-4-3-5-7-8;1-2-7-4-3-6(1)5-7;1-3-4(5)6-2/h2-7H,1H2;1-2,6-7H,3-5H2;3H,1H2,2H3
InChIKeyLAQVFXCPUCCCHV-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 70448676
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methyl 2,2-dimethylpropanoate;styrene
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methyl 2-methylpropanoate;prop-2-enoic acid;styrene
CID 174972609
bicyclo[2.2.1]hept-2-ene;methane;methyl 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate;methyl prop-2-enoate
CID 162083823
benzene-1,4-diol;methyl prop-2-enoate
CID 161143106
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CID 174482971
1-chloro-2-ethenylbenzene;methyl prop-2-enoate
CID 174899210

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene (CID 86604939) is bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene is C1=CC2CCC1C2.C=CC(=O)OC.C=Cc1ccccc1.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene?
The InChIKey is LAQVFXCPUCCCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H10.C4H6O2/c1-2-8-6-4-3-5-7-8;1-2-7-4-3-6(1)5-7;1-3-4(5)6-2/h2-7H,1H2;1-2,6-7H,3-5H2;3H,1H2,2H3.
What are the key properties of bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene?
bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene has a molecular weight of 284.40 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;methyl prop-2-enoate;styrene is sourced from PubChem (CID 86604939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).