(3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one

C13H14O4 — CID 134873648

IUPAC(3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one
SMILESC#CCCC#C/C(OC)=C(/OC)C(=C=O)OC
InChIInChI=1S/C13H14O4/c1-5-6-7-8-9-11(15-2)13(17-4)12(10-14)16-3/h1H,6-7H2,2-4H3/b13-11-
InChIKeyLBEAXCJCTYRNRA-QBFSEMIESA-N
MW234.25 g/mol
LogP1.27
Rot. Bonds5

About (3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one

(3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one (PubChem CID 134873648) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one.

Molecular Properties

Compound Name(3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one
PubChem CID134873648
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one
SMILESC#CCCC#C/C(OC)=C(/OC)C(=C=O)OC
InChIInChI=1S/C13H14O4/c1-5-6-7-8-9-11(15-2)13(17-4)12(10-14)16-3/h1H,6-7H2,2-4H3/b13-11-
InChIKeyLBEAXCJCTYRNRA-QBFSEMIESA-N
XLogP1.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one?
The IUPAC name of (3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one (CID 134873648) is (3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one.
What is the SMILES notation for (3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one?
The canonical SMILES for (3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one is C#CCCC#C/C(OC)=C(/OC)C(=C=O)OC.
What is the InChIKey of (3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one?
The InChIKey is LBEAXCJCTYRNRA-QBFSEMIESA-N. The full InChI is InChI=1S/C13H14O4/c1-5-6-7-8-9-11(15-2)13(17-4)12(10-14)16-3/h1H,6-7H2,2-4H3/b13-11-.
What are the key properties of (3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one?
(3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one has a molecular weight of 234.25 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,3,4-trimethoxydeca-1,3-dien-5,9-diyn-1-one is sourced from PubChem (CID 134873648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).