2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one

C14H20O3 — CID 146682271

IUPAC2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one
SMILESCC[C@H](C)/C=C(\C)c1cc(=O)c(C)c(OC)o1
InChIInChI=1S/C14H20O3/c1-6-9(2)7-10(3)13-8-12(15)11(4)14(16-5)17-13/h7-9H,6H2,1-5H3/b10-7+/t9-/m0/s1
InChIKeyHBJNYQZSMJZHKE-HZAKCSEPSA-N
MW236.31 g/mol
LogP3.41
Rot. Bonds4

About 2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one

2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one (PubChem CID 146682271) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one
PubChem CID146682271
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one
SMILESCC[C@H](C)/C=C(\C)c1cc(=O)c(C)c(OC)o1
InChIInChI=1S/C14H20O3/c1-6-9(2)7-10(3)13-8-12(15)11(4)14(16-5)17-13/h7-9H,6H2,1-5H3/b10-7+/t9-/m0/s1
InChIKeyHBJNYQZSMJZHKE-HZAKCSEPSA-N
XLogP3.41
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one?
The IUPAC name of 2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one (CID 146682271) is 2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one.
What is the SMILES notation for 2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one?
The canonical SMILES for 2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one is CC[C@H](C)/C=C(\C)c1cc(=O)c(C)c(OC)o1.
What is the InChIKey of 2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one?
The InChIKey is HBJNYQZSMJZHKE-HZAKCSEPSA-N. The full InChI is InChI=1S/C14H20O3/c1-6-9(2)7-10(3)13-8-12(15)11(4)14(16-5)17-13/h7-9H,6H2,1-5H3/b10-7+/t9-/m0/s1.
What are the key properties of 2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one?
2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one has a molecular weight of 236.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one is sourced from PubChem (CID 146682271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).