(3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one

C16H26O2 — CID 129296017

IUPAC(3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one
SMILESC=C(OC)/C(C)=C\C(=C/CC)C(=O)CCCCC
InChIInChI=1S/C16H26O2/c1-6-8-9-11-16(17)15(10-7-2)12-13(3)14(4)18-5/h10,12H,4,6-9,11H2,1-3,5H3/b13-12-,15-10+
InChIKeyZYPAHEVYTNLIMK-LSBJMZBQSA-N
MW250.38 g/mol
LogP4.58
Rot. Bonds9

About (3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one

(3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one (PubChem CID 129296017) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one.

Molecular Properties

Compound Name(3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one
PubChem CID129296017
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one
SMILESC=C(OC)/C(C)=C\C(=C/CC)C(=O)CCCCC
InChIInChI=1S/C16H26O2/c1-6-8-9-11-16(17)15(10-7-2)12-13(3)14(4)18-5/h10,12H,4,6-9,11H2,1-3,5H3/b13-12-,15-10+
InChIKeyZYPAHEVYTNLIMK-LSBJMZBQSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one?
The IUPAC name of (3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one (CID 129296017) is (3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one.
What is the SMILES notation for (3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one?
The canonical SMILES for (3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one is C=C(OC)/C(C)=C\C(=C/CC)C(=O)CCCCC.
What is the InChIKey of (3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one?
The InChIKey is ZYPAHEVYTNLIMK-LSBJMZBQSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-8-9-11-16(17)15(10-7-2)12-13(3)14(4)18-5/h10,12H,4,6-9,11H2,1-3,5H3/b13-12-,15-10+.
What are the key properties of (3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one?
(3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one has a molecular weight of 250.38 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-methoxy-3-methyl-5-propylideneundeca-1,3-dien-6-one is sourced from PubChem (CID 129296017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).