(1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol

C15H28O3 — CID 10753586

IUPAC(1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@@H]1COC(C)(C)O[C@@H]1CCCCC
InChIInChI=1S/C15H28O3/c1-5-7-8-10-14-12(13(16)9-6-2)11-17-15(3,4)18-14/h6,12-14,16H,2,5,7-11H2,1,3-4H3/t12-,13-,14+/m0/s1
InChIKeyJZKMBJKSUXQWKW-MELADBBJSA-N
MW256.39 g/mol
LogP3.27
Rot. Bonds7

About (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol

(1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol (PubChem CID 10753586) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol
PubChem CID10753586
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@@H]1COC(C)(C)O[C@@H]1CCCCC
InChIInChI=1S/C15H28O3/c1-5-7-8-10-14-12(13(16)9-6-2)11-17-15(3,4)18-14/h6,12-14,16H,2,5,7-11H2,1,3-4H3/t12-,13-,14+/m0/s1
InChIKeyJZKMBJKSUXQWKW-MELADBBJSA-N
XLogP3.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
(1R)-1-[(2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)oxiran-2-yl]but-3-en-1-ol
CID 132509716
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
(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
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
ethyl (4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxane-5-carboxylate
CID 10988967
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone
CID 10713866
(4R,5R)-4-but-3-enyl-5-butyl-2,2-dimethyl-1,3-dioxolane
CID 10536522
(4R)-4-hex-5-enyl-2,2-dimethyl-1,3-dioxolane
CID 124562439

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol?
The IUPAC name of (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol (CID 10753586) is (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol?
The canonical SMILES for (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol is C=CC[C@H](O)[C@@H]1COC(C)(C)O[C@@H]1CCCCC.
What is the InChIKey of (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol?
The InChIKey is JZKMBJKSUXQWKW-MELADBBJSA-N. The full InChI is InChI=1S/C15H28O3/c1-5-7-8-10-14-12(13(16)9-6-2)11-17-15(3,4)18-14/h6,12-14,16H,2,5,7-11H2,1,3-4H3/t12-,13-,14+/m0/s1.
What are the key properties of (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol?
(1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol has a molecular weight of 256.39 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol is sourced from PubChem (CID 10753586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).