(4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane

C12H18O3 — CID 9442589

IUPAC(4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane
SMILESC=CCC#CCOC[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O3/c1-4-5-6-7-8-13-9-11-10-14-12(2,3)15-11/h4,11H,1,5,8-10H2,2-3H3/t11-/m0/s1
InChIKeyBXWAMBVBTJTFOZ-NSHDSACASA-N
MW210.27 g/mol
LogP1.73
Rot. Bonds4

About (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane

(4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 9442589) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID9442589
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane
SMILESC=CCC#CCOC[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O3/c1-4-5-6-7-8-13-9-11-10-14-12(2,3)15-11/h4,11H,1,5,8-10H2,2-3H3/t11-/m0/s1
InChIKeyBXWAMBVBTJTFOZ-NSHDSACASA-N
XLogP1.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

(4R)-2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane
CID 102409102
4-(2-ethenoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 102197392
4-(cyclopropylmethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 146450833
(4S)-4-(2-methoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 57158294
4-[(2-ethoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane;methane
CID 159627691
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-1-ol
CID 56946744
4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 177103576
(4R)-4-hex-5-enyl-2,2-dimethyl-1,3-dioxolane
CID 124562439
(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 118624680
2,2-dimethyl-4-(2-propan-2-yloxyethoxymethyl)-1,3-dioxolane
CID 59660808
2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane
CID 126562588
4-ethenyl-2,2-dimethyl-5-prop-2-enoxy-1,3-dioxane
CID 10465336

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane (CID 9442589) is (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane is C=CCC#CCOC[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is BXWAMBVBTJTFOZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-6-7-8-13-9-11-10-14-12(2,3)15-11/h4,11H,1,5,8-10H2,2-3H3/t11-/m0/s1.
What are the key properties of (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane?
(4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 210.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hex-5-en-2-ynoxymethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 9442589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).