methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate

C19H18O3 — CID 135079001

IUPACmethyl 2-(naphthalene-2-carbonyl)hept-6-ynoate
SMILESC#CCCCC(C(=O)OC)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C19H18O3/c1-3-4-5-10-17(19(21)22-2)18(20)16-12-11-14-8-6-7-9-15(14)13-16/h1,6-9,11-13,17H,4-5,10H2,2H3
InChIKeyXCCFZJMWJDJXMU-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.62
Rot. Bonds6

About methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate

methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate (PubChem CID 135079001) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate.

Molecular Properties

Compound Namemethyl 2-(naphthalene-2-carbonyl)hept-6-ynoate
PubChem CID135079001
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Namemethyl 2-(naphthalene-2-carbonyl)hept-6-ynoate
SMILESC#CCCCC(C(=O)OC)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C19H18O3/c1-3-4-5-10-17(19(21)22-2)18(20)16-12-11-14-8-6-7-9-15(14)13-16/h1,6-9,11-13,17H,4-5,10H2,2H3
InChIKeyXCCFZJMWJDJXMU-UHFFFAOYSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.62
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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Related Compounds

dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate
CID 102483861
2-methoxy-1-naphthalen-2-ylpropan-1-one
CID 79616176
2-amino-3-methoxy-1-naphthalen-2-ylpropan-1-one
CID 116594058
dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate
CID 135072454
methyl 2-naphthalen-2-yl-2-oxoacetate
CID 3726008
(2R)-2-amino-1-naphthalen-2-ylpropan-1-one
CID 67852700
2-methoxy-1-naphthalen-2-yltetradecan-1-one
CID 20979765
methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438
(2S)-1-naphthalen-2-yl-2-(propan-2-ylamino)propan-1-one
CID 781909
(2R)-2-(methylamino)-1-naphthalen-2-ylpentan-1-one
CID 124518898
(2S)-2-hydroxy-1-naphthalen-2-ylpropan-1-one
CID 10130388
ethane;methyl naphthalene-2-carboxylate
CID 143895262

Frequently Asked Questions

What is the IUPAC name of methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate?
The IUPAC name of methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate (CID 135079001) is methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate.
What is the SMILES notation for methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate?
The canonical SMILES for methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate is C#CCCCC(C(=O)OC)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate?
The InChIKey is XCCFZJMWJDJXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-3-4-5-10-17(19(21)22-2)18(20)16-12-11-14-8-6-7-9-15(14)13-16/h1,6-9,11-13,17H,4-5,10H2,2H3.
What are the key properties of methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate?
methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate has a molecular weight of 294.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(naphthalene-2-carbonyl)hept-6-ynoate is sourced from PubChem (CID 135079001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).