1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol

C16H30O3 — CID 134879176

IUPAC1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol
SMILESC=CCC(O)C[C@H]1C[C@@H](CCCCC)OC(C)(C)O1
InChIInChI=1S/C16H30O3/c1-5-7-8-10-14-12-15(11-13(17)9-6-2)19-16(3,4)18-14/h6,13-15,17H,2,5,7-12H2,1,3-4H3/t13?,14-,15+/m1/s1
InChIKeyOKXJYXKBXKKCTL-DMJDIKPUSA-N
MW270.41 g/mol
LogP3.80
Rot. Bonds8

About 1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol

1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol (PubChem CID 134879176) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol
PubChem CID134879176
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol
SMILESC=CCC(O)C[C@H]1C[C@@H](CCCCC)OC(C)(C)O1
InChIInChI=1S/C16H30O3/c1-5-7-8-10-14-12-15(11-13(17)9-6-2)19-16(3,4)18-14/h6,13-15,17H,2,5,7-12H2,1,3-4H3/t13?,14-,15+/m1/s1
InChIKeyOKXJYXKBXKKCTL-DMJDIKPUSA-N
XLogP3.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
The IUPAC name of 1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol (CID 134879176) is 1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol.
What is the SMILES notation for 1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
The canonical SMILES for 1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol is C=CCC(O)C[C@H]1C[C@@H](CCCCC)OC(C)(C)O1.
What is the InChIKey of 1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
The InChIKey is OKXJYXKBXKKCTL-DMJDIKPUSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-7-8-10-14-12-15(11-13(17)9-6-2)19-16(3,4)18-14/h6,13-15,17H,2,5,7-12H2,1,3-4H3/t13?,14-,15+/m1/s1.
What are the key properties of 1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol has a molecular weight of 270.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]pent-4-en-2-ol is sourced from PubChem (CID 134879176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).