(4S)-4-prop-2-enoxynona-1,8-dien-5-one

C12H18O2 — CID 11008816

IUPAC(4S)-4-prop-2-enoxynona-1,8-dien-5-one
SMILESC=CCCC(=O)[C@H](CC=C)OCC=C
InChIInChI=1S/C12H18O2/c1-4-7-9-11(13)12(8-5-2)14-10-6-3/h4-6,12H,1-3,7-10H2/t12-/m0/s1
InChIKeyUOQYMWWYVUQWAH-LBPRGKRZSA-N
MW194.27 g/mol
LogP2.67
Rot. Bonds9

About (4S)-4-prop-2-enoxynona-1,8-dien-5-one

(4S)-4-prop-2-enoxynona-1,8-dien-5-one (PubChem CID 11008816) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4S)-4-prop-2-enoxynona-1,8-dien-5-one.

Molecular Properties

Compound Name(4S)-4-prop-2-enoxynona-1,8-dien-5-one
PubChem CID11008816
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4S)-4-prop-2-enoxynona-1,8-dien-5-one
SMILESC=CCCC(=O)[C@H](CC=C)OCC=C
InChIInChI=1S/C12H18O2/c1-4-7-9-11(13)12(8-5-2)14-10-6-3/h4-6,12H,1-3,7-10H2/t12-/m0/s1
InChIKeyUOQYMWWYVUQWAH-LBPRGKRZSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.67
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 (4S)-4-prop-2-enoxynona-1,8-dien-5-one?
The IUPAC name of (4S)-4-prop-2-enoxynona-1,8-dien-5-one (CID 11008816) is (4S)-4-prop-2-enoxynona-1,8-dien-5-one.
What is the SMILES notation for (4S)-4-prop-2-enoxynona-1,8-dien-5-one?
The canonical SMILES for (4S)-4-prop-2-enoxynona-1,8-dien-5-one is C=CCCC(=O)[C@H](CC=C)OCC=C.
What is the InChIKey of (4S)-4-prop-2-enoxynona-1,8-dien-5-one?
The InChIKey is UOQYMWWYVUQWAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-7-9-11(13)12(8-5-2)14-10-6-3/h4-6,12H,1-3,7-10H2/t12-/m0/s1.
What are the key properties of (4S)-4-prop-2-enoxynona-1,8-dien-5-one?
(4S)-4-prop-2-enoxynona-1,8-dien-5-one has a molecular weight of 194.27 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-prop-2-enoxynona-1,8-dien-5-one is sourced from PubChem (CID 11008816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).