(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one

C10H18O3 — CID 142682528

IUPAC(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one
SMILESCCO/C=C(\CC)C(=O)CCOC
InChIInChI=1S/C10H18O3/c1-4-9(8-13-5-2)10(11)6-7-12-3/h8H,4-7H2,1-3H3/b9-8+
InChIKeyWYJIDAHGMNOREQ-CMDGGOBGSA-N
MW186.25 g/mol
LogP1.92
Rot. Bonds7

About (4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one

(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one (PubChem CID 142682528) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one.

Molecular Properties

Compound Name(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one
PubChem CID142682528
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one
SMILESCCO/C=C(\CC)C(=O)CCOC
InChIInChI=1S/C10H18O3/c1-4-9(8-13-5-2)10(11)6-7-12-3/h8H,4-7H2,1-3H3/b9-8+
InChIKeyWYJIDAHGMNOREQ-CMDGGOBGSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.92
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'}

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Related Compounds

ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
2-(ethoxymethylidene)-3-oxopentanoic acid
CID 87879356
(2E)-1-cyclopentyl-2-(ethoxymethylidene)butan-1-one
CID 165483859
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
CID 120999899
5-(ethoxymethylidene)nonane-4,6-dione
CID 166927824
(2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one
CID 165474318
1,8-dimethoxyoctane-4,5-dione
CID 139993978
4-(ethoxymethylidene)-2-methylheptan-3-one
CID 90706557
1-methoxy-2-(methoxymethyl)pent-1-en-3-one
CID 71320967
1,2-dimethoxyethane;pentan-3-one
CID 87877054

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one?
The IUPAC name of (4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one (CID 142682528) is (4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one.
What is the SMILES notation for (4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one?
The canonical SMILES for (4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one is CCO/C=C(\CC)C(=O)CCOC.
What is the InChIKey of (4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one?
The InChIKey is WYJIDAHGMNOREQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-9(8-13-5-2)10(11)6-7-12-3/h8H,4-7H2,1-3H3/b9-8+.
What are the key properties of (4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one?
(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one has a molecular weight of 186.25 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one is sourced from PubChem (CID 142682528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).