methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate

C18H23NO4 — CID 58818860

IUPACmethyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
SMILESC=CC(C)(C)C/C=C(\NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C18H23NO4/c1-5-18(2,3)12-11-15(16(20)22-4)19-17(21)23-13-14-9-7-6-8-10-14/h5-11H,1,12-13H2,2-4H3,(H,19,21)/b15-11-
InChIKeyBPYOEUSUUSXNKW-PTNGSMBKSA-N
MW317.38 g/mol
LogP3.57
Rot. Bonds7

About methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate

methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate (PubChem CID 58818860) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
PubChem CID58818860
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
SMILESC=CC(C)(C)C/C=C(\NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C18H23NO4/c1-5-18(2,3)12-11-15(16(20)22-4)19-17(21)23-13-14-9-7-6-8-10-14/h5-11H,1,12-13H2,2-4H3,(H,19,21)/b15-11-
InChIKeyBPYOEUSUUSXNKW-PTNGSMBKSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
CID 10762012
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 118470031
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate?
The IUPAC name of methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate (CID 58818860) is methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate.
What is the SMILES notation for methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate?
The canonical SMILES for methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate is C=CC(C)(C)C/C=C(\NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate?
The InChIKey is BPYOEUSUUSXNKW-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-18(2,3)12-11-15(16(20)22-4)19-17(21)23-13-14-9-7-6-8-10-14/h5-11H,1,12-13H2,2-4H3,(H,19,21)/b15-11-.
What are the key properties of methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate?
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate has a molecular weight of 317.38 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate is sourced from PubChem (CID 58818860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).