heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate

C28H44O6 — CID 71475635

IUPACheptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate
SMILESCCCCCCCCC/C(=C/C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)OCCCCCCC
InChIInChI=1S/C28H44O6/c1-6-8-10-12-13-14-16-18-22(28(31)34-19-17-15-11-9-7-2)20-23-21(3)24(29)26(32-4)27(33-5)25(23)30/h20H,6-19H2,1-5H3/b22-20-
InChIKeyUHXDVNWRTQTJFT-XDOYNYLZSA-N
MW476.65 g/mol
LogP6.54
Rot. Bonds18

About heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate

heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate (PubChem CID 71475635) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate.

Molecular Properties

Compound Nameheptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate
PubChem CID71475635
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Nameheptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate
SMILESCCCCCCCCC/C(=C/C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)OCCCCCCC
InChIInChI=1S/C28H44O6/c1-6-8-10-12-13-14-16-18-22(28(31)34-19-17-15-11-9-7-2)20-23-21(3)24(29)26(32-4)27(33-5)25(23)30/h20H,6-19H2,1-5H3/b22-20-
InChIKeyUHXDVNWRTQTJFT-XDOYNYLZSA-N
XLogP6.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 6439397
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CID 46191017
Ardisianone
CID 442721
Kojic acid dipalmitate
CID 15801174
(-)-Dactylolide
CID 11222845
(1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde
CID 10317862
(2R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl acetate
CID 46190943
Hexadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089169
Octadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089170
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
Docos-13-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089174

Frequently Asked Questions

What is the IUPAC name of heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate?
The IUPAC name of heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate (CID 71475635) is heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate.
What is the SMILES notation for heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate?
The canonical SMILES for heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate is CCCCCCCCC/C(=C/C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)OCCCCCCC.
What is the InChIKey of heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate?
The InChIKey is UHXDVNWRTQTJFT-XDOYNYLZSA-N. The full InChI is InChI=1S/C28H44O6/c1-6-8-10-12-13-14-16-18-22(28(31)34-19-17-15-11-9-7-2)20-23-21(3)24(29)26(32-4)27(33-5)25(23)30/h20H,6-19H2,1-5H3/b22-20-.
What are the key properties of heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate?
heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate has a molecular weight of 476.65 g/mol, XLogP of 6.54, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate is sourced from PubChem (CID 71475635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).