ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate

C14H26O3 — CID 144574028

IUPACethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate
SMILESC/C=C\C(=C/C)C(=O)CC(=O)OC.CC.CC
InChIInChI=1S/C10H14O3.2C2H6/c1-4-6-8(5-2)9(11)7-10(12)13-3;2*1-2/h4-6H,7H2,1-3H3;2*1-2H3/b6-4-,8-5+;;
InChIKeyRICPEFXYADWSNM-WGVBJJOMSA-N
MW242.36 g/mol
LogP3.69
Rot. Bonds4

About ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate

ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate (PubChem CID 144574028) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate.

Molecular Properties

Compound Nameethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate
PubChem CID144574028
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate
SMILESC/C=C\C(=C/C)C(=O)CC(=O)OC.CC.CC
InChIInChI=1S/C10H14O3.2C2H6/c1-4-6-8(5-2)9(11)7-10(12)13-3;2*1-2/h4-6H,7H2,1-3H3;2*1-2H3/b6-4-,8-5+;;
InChIKeyRICPEFXYADWSNM-WGVBJJOMSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
2-methoxyethyl 2-ethylidenepent-3-enoate
CID 123997768
CID 87726616
CID 87726616
(2E)-2-ethylidenepent-3-enoic acid
CID 162183190
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate
CID 118610239
methyl (2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143172272
methyl but-2-enoate;hydrochloride
CID 174681562
methyl N-[(E)-but-2-enoyl]carbamate
CID 16719385
ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate
CID 171099104
methyl (Z,2E)-2-[(methylideneamino)methylidene]pent-3-enoate
CID 175637730
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate?
The IUPAC name of ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate (CID 144574028) is ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate.
What is the SMILES notation for ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate?
The canonical SMILES for ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate is C/C=C\C(=C/C)C(=O)CC(=O)OC.CC.CC.
What is the InChIKey of ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate?
The InChIKey is RICPEFXYADWSNM-WGVBJJOMSA-N. The full InChI is InChI=1S/C10H14O3.2C2H6/c1-4-6-8(5-2)9(11)7-10(12)13-3;2*1-2/h4-6H,7H2,1-3H3;2*1-2H3/b6-4-,8-5+;;.
What are the key properties of ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate?
ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate has a molecular weight of 242.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (Z,4E)-4-ethylidene-3-oxohept-5-enoate is sourced from PubChem (CID 144574028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).