3-heptylidene-5-methylfuran-2-one

C12H18O2 — CID 66763468

IUPAC3-heptylidene-5-methylfuran-2-one
SMILESCCCCCCC=C1C=C(C)OC1=O
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h8-9H,3-7H2,1-2H3
InChIKeySTGNMPGWROLUEG-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.34
Rot. Bonds5

About 3-heptylidene-5-methylfuran-2-one

3-heptylidene-5-methylfuran-2-one (PubChem CID 66763468) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-heptylidene-5-methylfuran-2-one.

Molecular Properties

Compound Name3-heptylidene-5-methylfuran-2-one
PubChem CID66763468
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-heptylidene-5-methylfuran-2-one
SMILESCCCCCCC=C1C=C(C)OC1=O
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h8-9H,3-7H2,1-2H3
InChIKeySTGNMPGWROLUEG-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-octylideneoxolane-2,5-dione
CID 90776314
3-hexylideneoxolane-2,5-dione
CID 153403975
(3Z)-3-octylidene-4H-chromen-2-one
CID 101133440
(3Z)-3-decylideneoxolan-2-one
CID 13315995
(3Z,5R)-3-decylidene-5-methyloxolan-2-one
CID 124636115
3-hexylfuran-2,5-dione
CID 15882442
3-tetradecylfuran-2,5-dione
CID 10565758
(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
CID 162973629
4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one
CID 85079263
(3Z,5S)-3-hexylidene-5-methyloxolan-2-one
CID 58599698
3-hexadecyl-4-undecylideneoxetan-2-one
CID 71342260
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450

Frequently Asked Questions

What is the IUPAC name of 3-heptylidene-5-methylfuran-2-one?
The IUPAC name of 3-heptylidene-5-methylfuran-2-one (CID 66763468) is 3-heptylidene-5-methylfuran-2-one.
What is the SMILES notation for 3-heptylidene-5-methylfuran-2-one?
The canonical SMILES for 3-heptylidene-5-methylfuran-2-one is CCCCCCC=C1C=C(C)OC1=O.
What is the InChIKey of 3-heptylidene-5-methylfuran-2-one?
The InChIKey is STGNMPGWROLUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-heptylidene-5-methylfuran-2-one?
3-heptylidene-5-methylfuran-2-one has a molecular weight of 194.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylidene-5-methylfuran-2-one is sourced from PubChem (CID 66763468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).