(2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane

C15H24O2 — CID 135037630

IUPAC(2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane
SMILESC#CCC[C@@H]1OC(OCCCC)C[C@@]1(C)C=C
InChIInChI=1S/C15H24O2/c1-5-8-10-13-15(4,7-3)12-14(17-13)16-11-9-6-2/h1,7,13-14H,3,6,8-12H2,2,4H3/t13-,14?,15+/m0/s1
InChIKeyNJXWDCJLBWKNHP-ZHDDOTHNSA-N
MW236.35 g/mol
LogP3.52
Rot. Bonds7

About (2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane

(2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane (PubChem CID 135037630) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane.

Molecular Properties

Compound Name(2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane
PubChem CID135037630
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane
SMILESC#CCC[C@@H]1OC(OCCCC)C[C@@]1(C)C=C
InChIInChI=1S/C15H24O2/c1-5-8-10-13-15(4,7-3)12-14(17-13)16-11-9-6-2/h1,7,13-14H,3,6,8-12H2,2,4H3/t13-,14?,15+/m0/s1
InChIKeyNJXWDCJLBWKNHP-ZHDDOTHNSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-5-butoxy-3-ethenyl-2,3-dimethyloxolane
CID 135009088
6-butoxy-3-methyl-2-oxido-4-[(E)-pent-3-enyl]-5,6-dihydro-4H-oxazin-2-ium
CID 11043326
1-butoxy-4-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]cyclohexane
CID 130414711
2-butoxy-4-[(2E)-penta-2,4-dien-2-yl]oxolane
CID 11790491
1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne
CID 161441664
(2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane
CID 101097713
(2S,5R)-2,5-dibutoxyoxane
CID 2311827
3-butoxy-1-methylcyclobutan-1-amine
CID 118087407
4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol
CID 68575200
2-butoxy-4-methylideneoxolane
CID 86160912
(2S,4R)-2-butoxy-4-butyloxolane
CID 11264119
(2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane
CID 71163839

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane?
The IUPAC name of (2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane (CID 135037630) is (2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane.
What is the SMILES notation for (2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane?
The canonical SMILES for (2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane is C#CCC[C@@H]1OC(OCCCC)C[C@@]1(C)C=C.
What is the InChIKey of (2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane?
The InChIKey is NJXWDCJLBWKNHP-ZHDDOTHNSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-8-10-13-15(4,7-3)12-14(17-13)16-11-9-6-2/h1,7,13-14H,3,6,8-12H2,2,4H3/t13-,14?,15+/m0/s1.
What are the key properties of (2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane?
(2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane has a molecular weight of 236.35 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-butoxy-2-but-3-ynyl-3-ethenyl-3-methyloxolane is sourced from PubChem (CID 135037630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).