(1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol

C14H24O3 — CID 10879257

IUPAC(1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol
SMILESC=CC[C@H](O)C1(C)COC2(CCCCC2)OC1
InChIInChI=1S/C14H24O3/c1-3-7-12(15)13(2)10-16-14(17-11-13)8-5-4-6-9-14/h3,12,15H,1,4-11H2,2H3/t12-/m0/s1
InChIKeyUCHQFDAEOIIMMC-LBPRGKRZSA-N
MW240.34 g/mol
LogP2.64
Rot. Bonds3

About (1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol

(1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol (PubChem CID 10879257) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol
PubChem CID10879257
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol
SMILESC=CC[C@H](O)C1(C)COC2(CCCCC2)OC1
InChIInChI=1S/C14H24O3/c1-3-7-12(15)13(2)10-16-14(17-11-13)8-5-4-6-9-14/h3,12,15H,1,4-11H2,2H3/t12-/m0/s1
InChIKeyUCHQFDAEOIIMMC-LBPRGKRZSA-N
XLogP2.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391
1-(1-ethoxycycloheptyl)but-3-en-1-ol
CID 116756161
1-(1-methylcyclopentyl)prop-2-en-1-ol
CID 115814911
2-(2-methyloxolan-2-yl)pent-4-enoic acid
CID 70658478
1-(1-morpholin-4-ylcyclopentyl)but-3-en-1-ol
CID 79060228
3,3-dimethyl-9-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 67995672
2-cyclopropyl-1-(2-methyloxan-2-yl)ethanol
CID 80684699
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
(1R)-1-[(2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)oxiran-2-yl]but-3-en-1-ol
CID 132509716
2-cyclohexyl-1-(1-methylcyclopentyl)ethanol
CID 115786279
1,4-dioxaspiro[4.5]decane;ethane
CID 143191896
(1R)-1-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102402641

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol?
The IUPAC name of (1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol (CID 10879257) is (1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol.
What is the SMILES notation for (1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol?
The canonical SMILES for (1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol is C=CC[C@H](O)C1(C)COC2(CCCCC2)OC1.
What is the InChIKey of (1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol?
The InChIKey is UCHQFDAEOIIMMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24O3/c1-3-7-12(15)13(2)10-16-14(17-11-13)8-5-4-6-9-14/h3,12,15H,1,4-11H2,2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol?
(1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol has a molecular weight of 240.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methyl-1,5-dioxaspiro[5.5]undecan-3-yl)but-3-en-1-ol is sourced from PubChem (CID 10879257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).