(4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate

C18H25NO4 — CID 67151073

IUPAC(4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate
SMILESCOc1cc(C(N)=O)ccc1OC(=O)CCCCC=CC(C)C
InChIInChI=1S/C18H25NO4/c1-13(2)8-6-4-5-7-9-17(20)23-15-11-10-14(18(19)21)12-16(15)22-3/h6,8,10-13H,4-5,7,9H2,1-3H3,(H2,19,21)
InChIKeyRLYLWSIKGHNPBF-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.47
Rot. Bonds9

About (4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate

(4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate (PubChem CID 67151073) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate.

Molecular Properties

Compound Name(4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate
PubChem CID67151073
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate
SMILESCOc1cc(C(N)=O)ccc1OC(=O)CCCCC=CC(C)C
InChIInChI=1S/C18H25NO4/c1-13(2)8-6-4-5-7-9-17(20)23-15-11-10-14(18(19)21)12-16(15)22-3/h6,8,10-13H,4-5,7,9H2,1-3H3,(H2,19,21)
InChIKeyRLYLWSIKGHNPBF-UHFFFAOYSA-N
XLogP3.47
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.47
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

ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
(5-carbamoyl-2-methoxyphenyl) methyl carbonate
CID 122661696
4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate
CID 176628741
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
4-butoxy-3-methoxybenzamide
CID 47102628
4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate
CID 143078484
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate?
The IUPAC name of (4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate (CID 67151073) is (4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate.
What is the SMILES notation for (4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate?
The canonical SMILES for (4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate is COc1cc(C(N)=O)ccc1OC(=O)CCCCC=CC(C)C.
What is the InChIKey of (4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate?
The InChIKey is RLYLWSIKGHNPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(2)8-6-4-5-7-9-17(20)23-15-11-10-14(18(19)21)12-16(15)22-3/h6,8,10-13H,4-5,7,9H2,1-3H3,(H2,19,21).
What are the key properties of (4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate?
(4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate has a molecular weight of 319.40 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-methoxyphenyl) 8-methylnon-6-enoate is sourced from PubChem (CID 67151073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).