(Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one

C14H24O2 — CID 131992949

IUPAC(Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one
SMILESCC/C=C(OC)\C(C(C)=O)=C(/CC)CCC
InChIInChI=1S/C14H24O2/c1-6-9-12(8-3)14(11(4)15)13(16-5)10-7-2/h10H,6-9H2,1-5H3/b13-10+,14-12+
InChIKeyMVOQBIXBTCQTNB-ADWQEOMMSA-N
MW224.34 g/mol
LogP4.02
Rot. Bonds7

About (Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one

(Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one (PubChem CID 131992949) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one
PubChem CID131992949
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one
SMILESCC/C=C(OC)\C(C(C)=O)=C(/CC)CCC
InChIInChI=1S/C14H24O2/c1-6-9-12(8-3)14(11(4)15)13(16-5)10-7-2/h10H,6-9H2,1-5H3/b13-10+,14-12+
InChIKeyMVOQBIXBTCQTNB-ADWQEOMMSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one?
The IUPAC name of (Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one (CID 131992949) is (Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one.
What is the SMILES notation for (Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one?
The canonical SMILES for (Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one is CC/C=C(OC)\C(C(C)=O)=C(/CC)CCC.
What is the InChIKey of (Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one?
The InChIKey is MVOQBIXBTCQTNB-ADWQEOMMSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-9-12(8-3)14(11(4)15)13(16-5)10-7-2/h10H,6-9H2,1-5H3/b13-10+,14-12+.
What are the key properties of (Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one?
(Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one has a molecular weight of 224.34 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one is sourced from PubChem (CID 131992949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).