5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one

C18H28O2 — CID 20979960

IUPAC5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1CC(C)(C=CC=CCCCCCCCC)OC1=O
InChIInChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-18(3)15-16(2)17(19)20-18/h11-14H,2,4-10,15H2,1,3H3
InChIKeyCIUVHSRFRVWPDP-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.11
Rot. Bonds9

About 5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one

5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one (PubChem CID 20979960) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one
PubChem CID20979960
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1CC(C)(C=CC=CCCCCCCCC)OC1=O
InChIInChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-18(3)15-16(2)17(19)20-18/h11-14H,2,4-10,15H2,1,3H3
InChIKeyCIUVHSRFRVWPDP-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one
CID 11846575
(22E)-heptatetraconta-22,24-diene
CID 56629131
(22Z,24Z)-hentriaconta-1,22,24-triene
CID 177463593
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
nonacosa-1,7,9,21-tetraene
CID 175853197
tetradeca-1,5,7-triene
CID 174048281
2-[(9E,11E)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370410
2-[(9E,11Z)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 91712819
(6E)-octadeca-4,6-diene
CID 173243345
tetradeca-1,4,6-triene
CID 174048062
3,3-bis(dodec-1-enyl)oxolane-2,5-dione
CID 142724191

Frequently Asked Questions

What is the IUPAC name of 5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one?
The IUPAC name of 5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one (CID 20979960) is 5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for 5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one is C=C1CC(C)(C=CC=CCCCCCCCC)OC1=O.
What is the InChIKey of 5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one?
The InChIKey is CIUVHSRFRVWPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-18(3)15-16(2)17(19)20-18/h11-14H,2,4-10,15H2,1,3H3.
What are the key properties of 5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one?
5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one has a molecular weight of 276.42 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 20979960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).