(2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane

C19H20O — CID 11380061

IUPAC(2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane
SMILESC#Cc1c([C@@H]2O[C@H]2CCCCC)ccc2ccccc12
InChIInChI=1S/C19H20O/c1-3-5-6-11-18-19(20-18)17-13-12-14-9-7-8-10-16(14)15(17)4-2/h2,7-10,12-13,18-19H,3,5-6,11H2,1H3/t18-,19-/m0/s1
InChIKeyKXIOTHACSYJQKU-OALUTQOASA-N
MW264.37 g/mol
LogP4.84
Rot. Bonds5

About (2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane

(2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane (PubChem CID 11380061) has the molecular formula C19H20O and a molecular weight of 264.37 g/mol. Its IUPAC name is (2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane
PubChem CID11380061
Molecular FormulaC19H20O
Molecular Weight264.37 g/mol
Exact Mass264.15
IUPAC Name(2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane
SMILESC#Cc1c([C@@H]2O[C@H]2CCCCC)ccc2ccccc12
InChIInChI=1S/C19H20O/c1-3-5-6-11-18-19(20-18)17-13-12-14-9-7-8-10-16(14)15(17)4-2/h2,7-10,12-13,18-19H,3,5-6,11H2,1H3/t18-,19-/m0/s1
InChIKeyKXIOTHACSYJQKU-OALUTQOASA-N
XLogP4.84
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane?
The IUPAC name of (2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane (CID 11380061) is (2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane.
What is the SMILES notation for (2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane?
The canonical SMILES for (2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane is C#Cc1c([C@@H]2O[C@H]2CCCCC)ccc2ccccc12.
What is the InChIKey of (2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane?
The InChIKey is KXIOTHACSYJQKU-OALUTQOASA-N. The full InChI is InChI=1S/C19H20O/c1-3-5-6-11-18-19(20-18)17-13-12-14-9-7-8-10-16(14)15(17)4-2/h2,7-10,12-13,18-19H,3,5-6,11H2,1H3/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane?
(2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane has a molecular weight of 264.37 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-ethynylnaphthalen-2-yl)-3-pentyloxirane is sourced from PubChem (CID 11380061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).