ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate

C20H20O3 — CID 101385144

IUPACethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate
SMILESC#CCCCC(C(=O)OCC)C(=O)c1cccc2ccccc12
InChIInChI=1S/C20H20O3/c1-3-5-6-13-18(20(22)23-4-2)19(21)17-14-9-11-15-10-7-8-12-16(15)17/h1,7-12,14,18H,4-6,13H2,2H3
InChIKeyKJJXDADQDCDLLR-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.01
Rot. Bonds7

About ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate

ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate (PubChem CID 101385144) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate.

Molecular Properties

Compound Nameethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate
PubChem CID101385144
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Nameethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate
SMILESC#CCCCC(C(=O)OCC)C(=O)c1cccc2ccccc12
InChIInChI=1S/C20H20O3/c1-3-5-6-13-18(20(22)23-4-2)19(21)17-14-9-11-15-10-7-8-12-16(15)17/h1,7-12,14,18H,4-6,13H2,2H3
InChIKeyKJJXDADQDCDLLR-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate?
The IUPAC name of ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate (CID 101385144) is ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate.
What is the SMILES notation for ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate?
The canonical SMILES for ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate is C#CCCCC(C(=O)OCC)C(=O)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate?
The InChIKey is KJJXDADQDCDLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-3-5-6-13-18(20(22)23-4-2)19(21)17-14-9-11-15-10-7-8-12-16(15)17/h1,7-12,14,18H,4-6,13H2,2H3.
What are the key properties of ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate?
ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate has a molecular weight of 308.38 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate is sourced from PubChem (CID 101385144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).