ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate

C18H24O5 — CID 86618864

IUPACethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate
SMILESCCOC(=O)CCCCC(C=O)CC1C=CC(OC)=CC1=C=O
InChIInChI=1S/C18H24O5/c1-3-23-18(21)7-5-4-6-14(12-19)10-15-8-9-17(22-2)11-16(15)13-20/h8-9,11-12,14-15H,3-7,10H2,1-2H3
InChIKeyAXUBJPCACLWOPL-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.79
Rot. Bonds10

About ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate

ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate (PubChem CID 86618864) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate
PubChem CID86618864
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Nameethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate
SMILESCCOC(=O)CCCCC(C=O)CC1C=CC(OC)=CC1=C=O
InChIInChI=1S/C18H24O5/c1-3-23-18(21)7-5-4-6-14(12-19)10-15-8-9-17(22-2)11-16(15)13-20/h8-9,11-12,14-15H,3-7,10H2,1-2H3
InChIKeyAXUBJPCACLWOPL-UHFFFAOYSA-N
XLogP2.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Retinol Palmitate
CID 5280531
Retinyl linoleate
CID 9807563
Retinyl dodecanoate
CID 5352715
11-cis-Retinyl palmitate
CID 5459829
Retinyl oleate
CID 11699609
Retinyl octanoate
CID 5352717
vitamin A myristate
CID 10051544
O~15~-Hexadecanoylretinol
CID 5058
Vitamin A stearate
CID 6438398
(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl tetradecanoate
CID 101941854
Retinyl heptanoate
CID 11338503
13-Cis-retinyl hexadecanoate
CID 13014096

Frequently Asked Questions

What is the IUPAC name of ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate?
The IUPAC name of ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate (CID 86618864) is ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate.
What is the SMILES notation for ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate?
The canonical SMILES for ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate is CCOC(=O)CCCCC(C=O)CC1C=CC(OC)=CC1=C=O.
What is the InChIKey of ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate?
The InChIKey is AXUBJPCACLWOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-23-18(21)7-5-4-6-14(12-19)10-15-8-9-17(22-2)11-16(15)13-20/h8-9,11-12,14-15H,3-7,10H2,1-2H3.
What are the key properties of ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate?
ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate has a molecular weight of 320.39 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-formyl-7-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]heptanoate is sourced from PubChem (CID 86618864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).