[(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene

C14H18O — CID 10821998

IUPAC[(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene
SMILESCC#C[C@H](C)[C@H](Cc1ccccc1)OC
InChIInChI=1S/C14H18O/c1-4-8-12(2)14(15-3)11-13-9-6-5-7-10-13/h5-7,9-10,12,14H,11H2,1-3H3/t12-,14-/m0/s1
InChIKeyBAQOUUZXFLGOFZ-JSGCOSHPSA-N
MW202.30 g/mol
LogP2.90
Rot. Bonds4

About [(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene

[(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene (PubChem CID 10821998) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is [(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene.

Molecular Properties

Compound Name[(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene
PubChem CID10821998
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name[(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene
SMILESCC#C[C@H](C)[C@H](Cc1ccccc1)OC
InChIInChI=1S/C14H18O/c1-4-8-12(2)14(15-3)11-13-9-6-5-7-10-13/h5-7,9-10,12,14H,11H2,1-3H3/t12-,14-/m0/s1
InChIKeyBAQOUUZXFLGOFZ-JSGCOSHPSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene?
The IUPAC name of [(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene (CID 10821998) is [(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene.
What is the SMILES notation for [(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene?
The canonical SMILES for [(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene is CC#C[C@H](C)[C@H](Cc1ccccc1)OC.
What is the InChIKey of [(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene?
The InChIKey is BAQOUUZXFLGOFZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18O/c1-4-8-12(2)14(15-3)11-13-9-6-5-7-10-13/h5-7,9-10,12,14H,11H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of [(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene?
[(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene has a molecular weight of 202.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene is sourced from PubChem (CID 10821998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).