(2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one

C14H18O3 — CID 123563592

IUPAC(2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one
SMILESC=C/C(=C\C(=C)C(=C)C(=O)/C(=C\C)OC)OC
InChIInChI=1S/C14H18O3/c1-7-12(16-5)9-10(3)11(4)14(15)13(8-2)17-6/h7-9H,1,3-4H2,2,5-6H3/b12-9+,13-8+
InChIKeyHLRRHLFUJUBGRQ-GHEQENTPSA-N
MW234.29 g/mol
LogP2.93
Rot. Bonds7

About (2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one

(2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one (PubChem CID 123563592) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one.

Molecular Properties

Compound Name(2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one
PubChem CID123563592
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one
SMILESC=C/C(=C\C(=C)C(=C)C(=O)/C(=C\C)OC)OC
InChIInChI=1S/C14H18O3/c1-7-12(16-5)9-10(3)11(4)14(15)13(8-2)17-6/h7-9H,1,3-4H2,2,5-6H3/b12-9+,13-8+
InChIKeyHLRRHLFUJUBGRQ-GHEQENTPSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Lztwxxjtdlqtat-uhfffaoysa-
CID 21592367
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
CID 10902296
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 21587070
(4Z)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one
CID 101997923
2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-(2-propenyl)-
CID 5001295
Verapliquinone B
CID 21587071
5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 5320195
(4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one
CID 10704847
4-(1-Methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one
CID 85239339
2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 11724955
2-Methoxy-6-prenyl-1,4-benzoquinone
CID 14636492
5-Methoxy-2-methyl-3-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 69530140

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one?
The IUPAC name of (2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one (CID 123563592) is (2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one.
What is the SMILES notation for (2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one?
The canonical SMILES for (2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one is C=C/C(=C\C(=C)C(=C)C(=O)/C(=C\C)OC)OC.
What is the InChIKey of (2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one?
The InChIKey is HLRRHLFUJUBGRQ-GHEQENTPSA-N. The full InChI is InChI=1S/C14H18O3/c1-7-12(16-5)9-10(3)11(4)14(15)13(8-2)17-6/h7-9H,1,3-4H2,2,5-6H3/b12-9+,13-8+.
What are the key properties of (2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one?
(2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one has a molecular weight of 234.29 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one is sourced from PubChem (CID 123563592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).