(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol

C10H14O3 — CID 101142461

IUPAC(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol
SMILESC#C[C@@](O)(C=C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C10H14O3/c1-5-10(11,6-2)8-7-12-9(3,4)13-8/h1,6,8,11H,2,7H2,3-4H3/t8-,10+/m0/s1
InChIKeyMVDIBBVPOMMZDI-WCBMZHEXSA-N
MW182.22 g/mol
LogP0.69
Rot. Bonds2

About (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol

(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol (PubChem CID 101142461) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol.

Molecular Properties

Compound Name(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol
PubChem CID101142461
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol
SMILESC#C[C@@](O)(C=C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C10H14O3/c1-5-10(11,6-2)8-7-12-9(3,4)13-8/h1,6,8,11H,2,7H2,3-4H3/t8-,10+/m0/s1
InChIKeyMVDIBBVPOMMZDI-WCBMZHEXSA-N
XLogP0.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol
CID 11148148
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-en-2-ol
CID 11470214
[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl] 2,2-dimethylpropanoate
CID 10785515
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-2-ol
CID 151976958
2,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 69412912
[(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate
CID 100986780
(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428079
methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylbutanoate
CID 72548059
(Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol
CID 135048432
[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate
CID 91987947
(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid
CID 126712187
(1R,2R)-1-[(2,6-dichlorophenyl)methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 10695308

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol?
The IUPAC name of (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol (CID 101142461) is (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol.
What is the SMILES notation for (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol?
The canonical SMILES for (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol is C#C[C@@](O)(C=C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol?
The InChIKey is MVDIBBVPOMMZDI-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-10(11,6-2)8-7-12-9(3,4)13-8/h1,6,8,11H,2,7H2,3-4H3/t8-,10+/m0/s1.
What are the key properties of (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol?
(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol has a molecular weight of 182.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol is sourced from PubChem (CID 101142461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).