methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate

C18H23NO4 — CID 58895309

IUPACmethyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate
SMILESCC/C=C\CC/C=C/CNC(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H23NO4/c1-3-4-5-6-7-8-9-14-19-18(21)23-16-12-10-15(11-13-16)17(20)22-2/h4-5,8-13H,3,6-7,14H2,1-2H3,(H,19,21)/b5-4-,9-8+
InChIKeyLAQIXXHXPAGMIY-FTGFODROSA-N
MW317.39 g/mol
LogP3.86
Rot. Bonds8

About methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate

methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate (PubChem CID 58895309) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate
PubChem CID58895309
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate
SMILESCC/C=C\CC/C=C/CNC(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H23NO4/c1-3-4-5-6-7-8-9-14-19-18(21)23-16-12-10-15(11-13-16)17(20)22-2/h4-5,8-13H,3,6-7,14H2,1-2H3,(H,19,21)/b5-4-,9-8+
InChIKeyLAQIXXHXPAGMIY-FTGFODROSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.86
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'}

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Related Compounds

methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
CID 14022563
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169465710
methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate
CID 108910824
methyl 4-dec-4-enoxybenzoate
CID 54171291
methyl 4-[(E)-dec-4-enoxy]benzoate
CID 18521044
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate
CID 167278284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate?
The IUPAC name of methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate (CID 58895309) is methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate.
What is the SMILES notation for methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate?
The canonical SMILES for methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate is CC/C=C\CC/C=C/CNC(=O)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate?
The InChIKey is LAQIXXHXPAGMIY-FTGFODROSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-4-5-6-7-8-9-14-19-18(21)23-16-12-10-15(11-13-16)17(20)22-2/h4-5,8-13H,3,6-7,14H2,1-2H3,(H,19,21)/b5-4-,9-8+.
What are the key properties of methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate?
methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate has a molecular weight of 317.39 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate is sourced from PubChem (CID 58895309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).