[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate

C14H22O4 — CID 11149482

IUPAC[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate
SMILESCCCCC/C(OC(C)=O)=C1/COCC1CC=O
InChIInChI=1S/C14H22O4/c1-3-4-5-6-14(18-11(2)16)13-10-17-9-12(13)7-8-15/h8,12H,3-7,9-10H2,1-2H3/b14-13+
InChIKeyWSKAFTPVTZDGEJ-BUHFOSPRSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds7

About [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate

[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate (PubChem CID 11149482) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate
PubChem CID11149482
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate
SMILESCCCCC/C(OC(C)=O)=C1/COCC1CC=O
InChIInChI=1S/C14H22O4/c1-3-4-5-6-14(18-11(2)16)13-10-17-9-12(13)7-8-15/h8,12H,3-7,9-10H2,1-2H3/b14-13+
InChIKeyWSKAFTPVTZDGEJ-BUHFOSPRSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate
CID 11222083
acetyl dodecanoate;azane
CID 174531393
1-iodotridec-1-en-2-yl acetate
CID 173001585
dipotassium;acetyl octadecanoate;hydride
CID 174377662
1-[(2R)-oxiran-2-yl]hexan-1-one
CID 177406041
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
acetyl (Z)-octadec-9-enoate
CID 11174744
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
sodium;acetyl octanoate;cobalt;hydride
CID 174292734
hexanoyl cyclopropanecarboxylate
CID 174962910
acetyl 2-oxoundecanoate;zinc
CID 175267632
[(Z)-1-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]oct-1-en-2-yl] acetate
CID 24938415

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate?
The IUPAC name of [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate (CID 11149482) is [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate.
What is the SMILES notation for [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate?
The canonical SMILES for [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate is CCCCC/C(OC(C)=O)=C1/COCC1CC=O.
What is the InChIKey of [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate?
The InChIKey is WSKAFTPVTZDGEJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-4-5-6-14(18-11(2)16)13-10-17-9-12(13)7-8-15/h8,12H,3-7,9-10H2,1-2H3/b14-13+.
What are the key properties of [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate?
[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate is sourced from PubChem (CID 11149482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).