methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate

C20H28O2 — CID 72551416

IUPACmethyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate
SMILESCCCCCCCC/C=C1\CC1(C(=O)OC)c1ccccc1
InChIInChI=1S/C20H28O2/c1-3-4-5-6-7-8-10-15-18-16-20(18,19(21)22-2)17-13-11-9-12-14-17/h9,11-15H,3-8,10,16H2,1-2H3/b18-15+
InChIKeySNFPPJPNKZGVFZ-OBGWFSINSA-N
MW300.44 g/mol
LogP5.18
Rot. Bonds9

About methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate

methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate (PubChem CID 72551416) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate
PubChem CID72551416
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Namemethyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate
SMILESCCCCCCCC/C=C1\CC1(C(=O)OC)c1ccccc1
InChIInChI=1S/C20H28O2/c1-3-4-5-6-7-8-10-15-18-16-20(18,19(21)22-2)17-13-11-9-12-14-17/h9,11-15H,3-8,10,16H2,1-2H3/b18-15+
InChIKeySNFPPJPNKZGVFZ-OBGWFSINSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ibuprofen, (+-)-
CID 3672
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Methyl phenylacetate
CID 7559
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Ibuprofen, (-)-
CID 114864
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate (CID 72551416) is methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate is CCCCCCCC/C=C1\CC1(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate?
The InChIKey is SNFPPJPNKZGVFZ-OBGWFSINSA-N. The full InChI is InChI=1S/C20H28O2/c1-3-4-5-6-7-8-10-15-18-16-20(18,19(21)22-2)17-13-11-9-12-14-17/h9,11-15H,3-8,10,16H2,1-2H3/b18-15+.
What are the key properties of methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate?
methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-nonylidene-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 72551416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).