[(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate

C18H18O2 — CID 44570321

IUPAC[(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)c1c(C)ccc2ccccc12
InChIInChI=1S/C18H18O2/c1-4-8-16(20-17(19)5-2)18-13(3)11-12-14-9-6-7-10-15(14)18/h4-7,9-12,16H,1-2,8H2,3H3/t16-/m1/s1
InChIKeyKSOHYUIIFTVOMT-MRXNPFEDSA-N
MW266.34 g/mol
LogP4.49
Rot. Bonds5

About [(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate

[(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate (PubChem CID 44570321) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate
PubChem CID44570321
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name[(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)c1c(C)ccc2ccccc12
InChIInChI=1S/C18H18O2/c1-4-8-16(20-17(19)5-2)18-13(3)11-12-14-9-6-7-10-15(14)18/h4-7,9-12,16H,1-2,8H2,3H3/t16-/m1/s1
InChIKeyKSOHYUIIFTVOMT-MRXNPFEDSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate?
The IUPAC name of [(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate (CID 44570321) is [(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate.
What is the SMILES notation for [(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate?
The canonical SMILES for [(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate is C=CC[C@@H](OC(=O)C=C)c1c(C)ccc2ccccc12.
What is the InChIKey of [(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate?
The InChIKey is KSOHYUIIFTVOMT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18O2/c1-4-8-16(20-17(19)5-2)18-13(3)11-12-14-9-6-7-10-15(14)18/h4-7,9-12,16H,1-2,8H2,3H3/t16-/m1/s1.
What are the key properties of [(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate?
[(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-methylnaphthalen-1-yl)but-3-enyl] prop-2-enoate is sourced from PubChem (CID 44570321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).