(3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one

C18H30O4 — CID 10662755

IUPAC(3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
SMILESC=CCCCCCCCCC/C=C1/C(=O)O[C@@](C)(OC)[C@@H]1O
InChIInChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(2,21-3)22-17(15)20/h4,14,16,19H,1,5-13H2,2-3H3/b15-14+/t16-,18-/m1/s1
InChIKeyWBGZYWAQSKEEGP-QYTBGFITSA-N
MW310.43 g/mol
LogP3.89
Rot. Bonds11

About (3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one

(3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one (PubChem CID 10662755) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
PubChem CID10662755
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
SMILESC=CCCCCCCCCC/C=C1/C(=O)O[C@@](C)(OC)[C@@H]1O
InChIInChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(2,21-3)22-17(15)20/h4,14,16,19H,1,5-13H2,2-3H3/b15-14+/t16-,18-/m1/s1
InChIKeyWBGZYWAQSKEEGP-QYTBGFITSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one (CID 10662755) is (3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one is C=CCCCCCCCCC/C=C1/C(=O)O[C@@](C)(OC)[C@@H]1O.
What is the InChIKey of (3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The InChIKey is WBGZYWAQSKEEGP-QYTBGFITSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(2,21-3)22-17(15)20/h4,14,16,19H,1,5-13H2,2-3H3/b15-14+/t16-,18-/m1/s1.
What are the key properties of (3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
(3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one has a molecular weight of 310.43 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one is sourced from PubChem (CID 10662755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).