methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate

C23H26O2 — CID 10336992

IUPACmethyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate
SMILESCOC(=O)C(C)(C)C#C/C=C/CC(C)Cc1cccc2ccccc12
InChIInChI=1S/C23H26O2/c1-18(11-6-5-9-16-23(2,3)22(24)25-4)17-20-14-10-13-19-12-7-8-15-21(19)20/h5-8,10,12-15,18H,11,17H2,1-4H3/b6-5+
InChIKeyCLADACBNCCROBQ-AATRIKPKSA-N
MW334.46 g/mol
LogP5.17
Rot. Bonds5

About methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate

methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate (PubChem CID 10336992) has the molecular formula C23H26O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate.

Molecular Properties

Compound Namemethyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate
PubChem CID10336992
Molecular FormulaC23H26O2
Molecular Weight334.46 g/mol
Exact Mass334.19
IUPAC Namemethyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate
SMILESCOC(=O)C(C)(C)C#C/C=C/CC(C)Cc1cccc2ccccc12
InChIInChI=1S/C23H26O2/c1-18(11-6-5-9-16-23(2,3)22(24)25-4)17-20-14-10-13-19-12-7-8-15-21(19)20/h5-8,10,12-15,18H,11,17H2,1-4H3/b6-5+
InChIKeyCLADACBNCCROBQ-AATRIKPKSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate?
The IUPAC name of methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate (CID 10336992) is methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate.
What is the SMILES notation for methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate?
The canonical SMILES for methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate is COC(=O)C(C)(C)C#C/C=C/CC(C)Cc1cccc2ccccc12.
What is the InChIKey of methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate?
The InChIKey is CLADACBNCCROBQ-AATRIKPKSA-N. The full InChI is InChI=1S/C23H26O2/c1-18(11-6-5-9-16-23(2,3)22(24)25-4)17-20-14-10-13-19-12-7-8-15-21(19)20/h5-8,10,12-15,18H,11,17H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate?
methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate has a molecular weight of 334.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoate is sourced from PubChem (CID 10336992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).