1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium

C13H25O3+ — CID 163551148

IUPAC1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium
SMILESCCCC(CO)[OH+]C1=C[C@@H](OC)[C@@H](C)CC1
InChIInChI=1S/C13H24O3/c1-4-5-12(9-14)16-11-7-6-10(2)13(8-11)15-3/h8,10,12-14H,4-7,9H2,1-3H3/p+1/t10-,12?,13+/m0/s1
InChIKeyFJENHKRGJNLOAD-RDWQBYKPSA-O
MW229.34 g/mol
LogP2.00
Rot. Bonds6

About 1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium

1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium (PubChem CID 163551148) has the molecular formula C13H25O3+ and a molecular weight of 229.34 g/mol. Its IUPAC name is 1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium.

Molecular Properties

Compound Name1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium
PubChem CID163551148
Molecular FormulaC13H25O3+
Molecular Weight229.34 g/mol
Exact Mass229.18
IUPAC Name1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium
SMILESCCCC(CO)[OH+]C1=C[C@@H](OC)[C@@H](C)CC1
InChIInChI=1S/C13H24O3/c1-4-5-12(9-14)16-11-7-6-10(2)13(8-11)15-3/h8,10,12-14H,4-7,9H2,1-3H3/p+1/t10-,12?,13+/m0/s1
InChIKeyFJENHKRGJNLOAD-RDWQBYKPSA-O
XLogP2.00
TPSA42.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium?
The IUPAC name of 1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium (CID 163551148) is 1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium.
What is the SMILES notation for 1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium?
The canonical SMILES for 1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium is CCCC(CO)[OH+]C1=C[C@@H](OC)[C@@H](C)CC1.
What is the InChIKey of 1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium?
The InChIKey is FJENHKRGJNLOAD-RDWQBYKPSA-O. The full InChI is InChI=1S/C13H24O3/c1-4-5-12(9-14)16-11-7-6-10(2)13(8-11)15-3/h8,10,12-14H,4-7,9H2,1-3H3/p+1/t10-,12?,13+/m0/s1.
What are the key properties of 1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium?
1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium has a molecular weight of 229.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypentan-2-yl-[(3S,4S)-3-methoxy-4-methylcyclohexen-1-yl]oxidanium is sourced from PubChem (CID 163551148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).