methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate

C20H18O2 — CID 46845763

IUPACmethyl 1-octa-1,7-diynylnaphthalene-2-carboxylate
SMILESC#CCCCCC#Cc1c(C(=O)OC)ccc2ccccc12
InChIInChI=1S/C20H18O2/c1-3-4-5-6-7-8-13-18-17-12-10-9-11-16(17)14-15-19(18)20(21)22-2/h1,9-12,14-15H,4-7H2,2H3
InChIKeyFBSQESHSPPPCOZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.17
Rot. Bonds4

About methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate

methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate (PubChem CID 46845763) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-octa-1,7-diynylnaphthalene-2-carboxylate
PubChem CID46845763
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Namemethyl 1-octa-1,7-diynylnaphthalene-2-carboxylate
SMILESC#CCCCCC#Cc1c(C(=O)OC)ccc2ccccc12
InChIInChI=1S/C20H18O2/c1-3-4-5-6-7-8-13-18-17-12-10-9-11-16(17)14-15-19(18)20(21)22-2/h1,9-12,14-15H,4-7H2,2H3
InChIKeyFBSQESHSPPPCOZ-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hepta-1,6-diynyl-2-methoxynaphthalene
CID 46845898
1-hex-1-ynylnaphthalene-2-carboxylic acid
CID 150320231
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
(2-methoxycarbonylnaphthalen-1-yl)boronic acid
CID 155682723
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268
methyl 2-hex-1-ynyl-3-methoxybenzoate
CID 22319715
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 1-isocyanatonaphthalene-2-carboxylate
CID 169355286
N-hex-5-ynylnaphthalene-1-carboxamide
CID 103757850
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 1-(4-methylphenyl)naphthalene-2-carboxylate
CID 139635247

Frequently Asked Questions

What is the IUPAC name of methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate?
The IUPAC name of methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate (CID 46845763) is methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate?
The canonical SMILES for methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate is C#CCCCCC#Cc1c(C(=O)OC)ccc2ccccc12.
What is the InChIKey of methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate?
The InChIKey is FBSQESHSPPPCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2/c1-3-4-5-6-7-8-13-18-17-12-10-9-11-16(17)14-15-19(18)20(21)22-2/h1,9-12,14-15H,4-7H2,2H3.
What are the key properties of methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate?
methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-octa-1,7-diynylnaphthalene-2-carboxylate is sourced from PubChem (CID 46845763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).