methyl 4-nona-1,3-diynylbenzoate

C17H18O2 — CID 11184372

IUPACmethyl 4-nona-1,3-diynylbenzoate
SMILESCCCCCC#CC#Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H18O2/c1-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19-2/h11-14H,3-6H2,1-2H3
InChIKeyANKGCJJEXXXKSL-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.41
Rot. Bonds4

About methyl 4-nona-1,3-diynylbenzoate

methyl 4-nona-1,3-diynylbenzoate (PubChem CID 11184372) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 4-nona-1,3-diynylbenzoate.

Molecular Properties

Compound Namemethyl 4-nona-1,3-diynylbenzoate
PubChem CID11184372
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Namemethyl 4-nona-1,3-diynylbenzoate
SMILESCCCCCC#CC#Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H18O2/c1-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19-2/h11-14H,3-6H2,1-2H3
InChIKeyANKGCJJEXXXKSL-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.41
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'}

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Related Compounds

4-hexadeca-1,3-diynylbenzoate
CID 102596617
tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate
CID 101061164
1-deca-1,3-diynyl-4-methoxybenzene
CID 11172515
3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid
CID 102019415
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
hexane;methyl 4-methylbenzoate
CID 143689226
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
methyl 4-(undec-3-yn-2-ylamino)benzoate
CID 10685711
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate
CID 154930497

Frequently Asked Questions

What is the IUPAC name of methyl 4-nona-1,3-diynylbenzoate?
The IUPAC name of methyl 4-nona-1,3-diynylbenzoate (CID 11184372) is methyl 4-nona-1,3-diynylbenzoate.
What is the SMILES notation for methyl 4-nona-1,3-diynylbenzoate?
The canonical SMILES for methyl 4-nona-1,3-diynylbenzoate is CCCCCC#CC#Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-nona-1,3-diynylbenzoate?
The InChIKey is ANKGCJJEXXXKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19-2/h11-14H,3-6H2,1-2H3.
What are the key properties of methyl 4-nona-1,3-diynylbenzoate?
methyl 4-nona-1,3-diynylbenzoate has a molecular weight of 254.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nona-1,3-diynylbenzoate is sourced from PubChem (CID 11184372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).