(E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol

C13H24O3 — CID 44604557

IUPAC(E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol
SMILESCCC[C@@H]1OC(C)(C)O[C@@H](/C=C/CO)[C@H]1C
InChIInChI=1S/C13H24O3/c1-5-7-11-10(2)12(8-6-9-14)16-13(3,4)15-11/h6,8,10-12,14H,5,7,9H2,1-4H3/b8-6+/t10-,11-,12-/m0/s1
InChIKeyVBUKUYOTBNZNSO-NHRLFQGOSA-N
MW228.33 g/mol
LogP2.49
Rot. Bonds4

About (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol

(E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol (PubChem CID 44604557) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol
PubChem CID44604557
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol
SMILESCCC[C@@H]1OC(C)(C)O[C@@H](/C=C/CO)[C@H]1C
InChIInChI=1S/C13H24O3/c1-5-7-11-10(2)12(8-6-9-14)16-13(3,4)15-11/h6,8,10-12,14H,5,7,9H2,1-4H3/b8-6+/t10-,11-,12-/m0/s1
InChIKeyVBUKUYOTBNZNSO-NHRLFQGOSA-N
XLogP2.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(1R,2R,4S,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 9989445
(4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol
CID 11229058
(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol
CID 11458559
(1S,4R,6R)-4-(methoxymethoxy)-6-(methoxymethyl)cyclohex-2-en-1-ol
CID 11528544
2,4-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 14737804
(E)-3-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-en-1-ol
CID 134888858
5-ethyl-2-[(E)-4-hydroxybut-1-enyl]oxan-2-ol
CID 134897923
4-(3,3-Diethoxyprop-1-en-2-yl)cyclohex-2-en-1-ol
CID 134981319
(1S,5R)-2-(prop-2-enoxymethyl)-5-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 135038762
(3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11446938
(E)-2-methyl-3-[(2S,4R)-4-methyloxan-2-yl]prop-2-en-1-ol
CID 101921648
(E)-2-methyl-3-[(2R,4R)-4-methyloxan-2-yl]prop-2-en-1-ol
CID 101921650

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol (CID 44604557) is (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol is CCC[C@@H]1OC(C)(C)O[C@@H](/C=C/CO)[C@H]1C.
What is the InChIKey of (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol?
The InChIKey is VBUKUYOTBNZNSO-NHRLFQGOSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-7-11-10(2)12(8-6-9-14)16-13(3,4)15-11/h6,8,10-12,14H,5,7,9H2,1-4H3/b8-6+/t10-,11-,12-/m0/s1.
What are the key properties of (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol?
(E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol has a molecular weight of 228.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 44604557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).