(4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione

C14H22O3 — CID 174245505

IUPAC(4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione
SMILESCO[C@@H]([C@@H]1CCCC=C1C)[C@@H](C)C(=O)C(C)=O
InChIInChI=1S/C14H22O3/c1-9-7-5-6-8-12(9)14(17-4)10(2)13(16)11(3)15/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+,14+/m0/s1
InChIKeyHLRZELNZPNNUDN-ZKYQVNSYSA-N
MW238.33 g/mol
LogP2.54
Rot. Bonds5

About (4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione

(4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione (PubChem CID 174245505) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione.

Molecular Properties

Compound Name(4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione
PubChem CID174245505
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione
SMILESCO[C@@H]([C@@H]1CCCC=C1C)[C@@H](C)C(=O)C(C)=O
InChIInChI=1S/C14H22O3/c1-9-7-5-6-8-12(9)14(17-4)10(2)13(16)11(3)15/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+,14+/m0/s1
InChIKeyHLRZELNZPNNUDN-ZKYQVNSYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione?
The IUPAC name of (4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione (CID 174245505) is (4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione.
What is the SMILES notation for (4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione?
The canonical SMILES for (4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione is CO[C@@H]([C@@H]1CCCC=C1C)[C@@H](C)C(=O)C(C)=O.
What is the InChIKey of (4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione?
The InChIKey is HLRZELNZPNNUDN-ZKYQVNSYSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-7-5-6-8-12(9)14(17-4)10(2)13(16)11(3)15/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+,14+/m0/s1.
What are the key properties of (4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione?
(4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione has a molecular weight of 238.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-methoxy-4-methyl-5-[(1R)-2-methylcyclohex-2-en-1-yl]pentane-2,3-dione is sourced from PubChem (CID 174245505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).