1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one

C18H24O2 — CID 162988017

IUPAC1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one
SMILESCC=CC#CC#CC=CCCC(=O)CCOCC(C)C
InChIInChI=1S/C18H24O2/c1-4-5-6-7-8-9-10-11-12-13-18(19)14-15-20-16-17(2)3/h4-5,10-11,17H,12-16H2,1-3H3
InChIKeyNWBBFKZMHPILQS-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.54
Rot. Bonds8

About 1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one

1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one (PubChem CID 162988017) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one.

Molecular Properties

Compound Name1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one
PubChem CID162988017
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one
SMILESCC=CC#CC#CC=CCCC(=O)CCOCC(C)C
InChIInChI=1S/C18H24O2/c1-4-5-6-7-8-9-10-11-12-13-18(19)14-15-20-16-17(2)3/h4-5,10-11,17H,12-16H2,1-3H3
InChIKeyNWBBFKZMHPILQS-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-Oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate
CID 162985929
3-Cyclohexen-1-one, 3-(2-methylpropoxy)-
CID 45116902
(6E,10E,14E)-1-methoxy-7,11,15,19-tetramethylicosa-6,10,14,18-tetraen-3-one
CID 89474976
1-Methoxy-7,11,15,19-tetramethylicosa-6,10,14,18-tetraen-3-one
CID 123199209

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one?
The IUPAC name of 1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one (CID 162988017) is 1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one.
What is the SMILES notation for 1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one?
The canonical SMILES for 1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one is CC=CC#CC#CC=CCCC(=O)CCOCC(C)C.
What is the InChIKey of 1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one?
The InChIKey is NWBBFKZMHPILQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-4-5-6-7-8-9-10-11-12-13-18(19)14-15-20-16-17(2)3/h4-5,10-11,17H,12-16H2,1-3H3.
What are the key properties of 1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one?
1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one has a molecular weight of 272.39 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)tetradeca-6,12-dien-8,10-diyn-3-one is sourced from PubChem (CID 162988017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).