4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one

C18H30O2 — CID 162883032

IUPAC4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one
SMILESCC(=O)CC[C@H]1O[C@@]1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30O2/c1-14(2)8-6-9-15(3)10-7-13-18(5)17(20-18)12-11-16(4)19/h8,10,17H,6-7,9,11-13H2,1-5H3/b15-10+/t17-,18+/m1/s1
InChIKeyYZNVJVWNDZBBBA-QTHAKQSYSA-N
MW278.44 g/mol
LogP4.99
Rot. Bonds9

About 4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one

4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one (PubChem CID 162883032) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one
PubChem CID162883032
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one
SMILESCC(=O)CC[C@H]1O[C@@]1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30O2/c1-14(2)8-6-9-15(3)10-7-13-18(5)17(20-18)12-11-16(4)19/h8,10,17H,6-7,9,11-13H2,1-5H3/b15-10+/t17-,18+/m1/s1
InChIKeyYZNVJVWNDZBBBA-QTHAKQSYSA-N
XLogP4.99
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one?
The IUPAC name of 4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one (CID 162883032) is 4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one.
What is the SMILES notation for 4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one?
The canonical SMILES for 4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one is CC(=O)CC[C@H]1O[C@@]1(C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one?
The InChIKey is YZNVJVWNDZBBBA-QTHAKQSYSA-N. The full InChI is InChI=1S/C18H30O2/c1-14(2)8-6-9-15(3)10-7-13-18(5)17(20-18)12-11-16(4)19/h8,10,17H,6-7,9,11-13H2,1-5H3/b15-10+/t17-,18+/m1/s1.
What are the key properties of 4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one?
4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]butan-2-one is sourced from PubChem (CID 162883032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).