(3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one

C14H20O2 — CID 56924800

IUPAC(3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one
SMILESC[C@H]1CCC/C=C/CC/C=C/C=C/C(=O)O1
InChIInChI=1S/C14H20O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h3,5-6,8,10,12-13H,2,4,7,9,11H2,1H3/b5-3+,8-6+,12-10+/t13-/m0/s1
InChIKeySWGHGMVUPRMHSQ-HIGNJNIISA-N
MW220.31 g/mol
LogP3.55
Rot. Bonds

About (3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one

(3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one (PubChem CID 56924800) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one.

Molecular Properties

Compound Name(3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one
PubChem CID56924800
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one
SMILESC[C@H]1CCC/C=C/CC/C=C/C=C/C(=O)O1
InChIInChI=1S/C14H20O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h3,5-6,8,10,12-13H,2,4,7,9,11H2,1H3/b5-3+,8-6+,12-10+/t13-/m0/s1
InChIKeySWGHGMVUPRMHSQ-HIGNJNIISA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one?
The IUPAC name of (3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one (CID 56924800) is (3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one.
What is the SMILES notation for (3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one?
The canonical SMILES for (3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one is C[C@H]1CCC/C=C/CC/C=C/C=C/C(=O)O1.
What is the InChIKey of (3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one?
The InChIKey is SWGHGMVUPRMHSQ-HIGNJNIISA-N. The full InChI is InChI=1S/C14H20O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h3,5-6,8,10,12-13H,2,4,7,9,11H2,1H3/b5-3+,8-6+,12-10+/t13-/m0/s1.
What are the key properties of (3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one?
(3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,9E,14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one is sourced from PubChem (CID 56924800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).