methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate

C16H22O4 — CID 163506352

IUPACmethyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC=C(OCCCCCC=O)CC1
InChIInChI=1S/C16H22O4/c1-19-16(18)11-8-14-6-9-15(10-7-14)20-13-5-3-2-4-12-17/h6,8-9,11-12H,2-5,7,10,13H2,1H3/b11-8+
InChIKeyCYWOKSLHESSWNN-DHZHZOJOSA-N
MW278.35 g/mol
LogP3.10
Rot. Bonds9

About methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate

methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate (PubChem CID 163506352) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate
PubChem CID163506352
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC=C(OCCCCCC=O)CC1
InChIInChI=1S/C16H22O4/c1-19-16(18)11-8-14-6-9-15(10-7-14)20-13-5-3-2-4-12-17/h6,8-9,11-12H,2-5,7,10,13H2,1H3/b11-8+
InChIKeyCYWOKSLHESSWNN-DHZHZOJOSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prosolanapyrone III
CID 11748655
Caucanolide F
CID 11552520
Caucanolide E
CID 11696451
3-Hexyl-4-methoxy-6-pentylpyran-2-one
CID 24795380
5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hexanal
CID 136109045
Setosphapyrone D
CID 139590085
5-Methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one
CID 156581621
2-[2-[(2S)-2-[(2S,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
CID 162900310
Ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate
CID 101410529
Pentylpyron
CID 54477340
Ethyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 85647805
4-(2-Methyl-6-oxopyran-3-YL)butanoic acid
CID 75528932

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate (CID 163506352) is methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate is COC(=O)/C=C/C1=CC=C(OCCCCCC=O)CC1.
What is the InChIKey of methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate?
The InChIKey is CYWOKSLHESSWNN-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H22O4/c1-19-16(18)11-8-14-6-9-15(10-7-14)20-13-5-3-2-4-12-17/h6,8-9,11-12H,2-5,7,10,13H2,1H3/b11-8+.
What are the key properties of methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate?
methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(6-oxohexoxy)cyclohexa-1,3-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 163506352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).