phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate

C18H23NO4 — CID 168968344

IUPACphenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate
SMILESCC1=CC1COC(=O)NCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C18H23NO4/c1-14-12-15(14)13-22-18(21)19-11-7-3-6-10-17(20)23-16-8-4-2-5-9-16/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3,(H,19,21)
InChIKeyWKAFPJVCLDKKFW-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.45
Rot. Bonds9

About phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate

phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate (PubChem CID 168968344) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate.

Molecular Properties

Compound Namephenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate
PubChem CID168968344
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namephenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate
SMILESCC1=CC1COC(=O)NCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C18H23NO4/c1-14-12-15(14)13-22-18(21)19-11-7-3-6-10-17(20)23-16-8-4-2-5-9-16/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3,(H,19,21)
InChIKeyWKAFPJVCLDKKFW-UHFFFAOYSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl nonanedioate
CID 18428919
phenyl 6-(decanoylamino)hexanoate;sulfuric acid
CID 23211099
phenyl tridecanoate
CID 54389784
phenyl 6-aminohexanoate
CID 67610552
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709

Frequently Asked Questions

What is the IUPAC name of phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate?
The IUPAC name of phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate (CID 168968344) is phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate.
What is the SMILES notation for phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate?
The canonical SMILES for phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate is CC1=CC1COC(=O)NCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate?
The InChIKey is WKAFPJVCLDKKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-14-12-15(14)13-22-18(21)19-11-7-3-6-10-17(20)23-16-8-4-2-5-9-16/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3,(H,19,21).
What are the key properties of phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate?
phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate has a molecular weight of 317.38 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate is sourced from PubChem (CID 168968344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).