(Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol

C20H38O3 — CID 10245846

IUPAC(Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCC/C=C\[C@H](O)CC
InChIInChI=1S/C20H38O3/c1-5-7-8-9-12-15-18-19(23-20(3,4)22-18)16-13-10-11-14-17(21)6-2/h11,14,17-19,21H,5-10,12-13,15-16H2,1-4H3/b14-11-/t17-,18-,19-/m1/s1
InChIKeyCOVBBBZCDGNWGJ-XTRIBJDNSA-N
MW326.52 g/mol
LogP5.36
Rot. Bonds12

About (Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol

(Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol (PubChem CID 10245846) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol.

Molecular Properties

Compound Name(Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol
PubChem CID10245846
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCC/C=C\[C@H](O)CC
InChIInChI=1S/C20H38O3/c1-5-7-8-9-12-15-18-19(23-20(3,4)22-18)16-13-10-11-14-17(21)6-2/h11,14,17-19,21H,5-10,12-13,15-16H2,1-4H3/b14-11-/t17-,18-,19-/m1/s1
InChIKeyCOVBBBZCDGNWGJ-XTRIBJDNSA-N
XLogP5.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.36
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 (Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol?
The IUPAC name of (Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol (CID 10245846) is (Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol.
What is the SMILES notation for (Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol?
The canonical SMILES for (Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol is CCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCC/C=C\[C@H](O)CC.
What is the InChIKey of (Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol?
The InChIKey is COVBBBZCDGNWGJ-XTRIBJDNSA-N. The full InChI is InChI=1S/C20H38O3/c1-5-7-8-9-12-15-18-19(23-20(3,4)22-18)16-13-10-11-14-17(21)6-2/h11,14,17-19,21H,5-10,12-13,15-16H2,1-4H3/b14-11-/t17-,18-,19-/m1/s1.
What are the key properties of (Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol?
(Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol has a molecular weight of 326.52 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-4-en-3-ol is sourced from PubChem (CID 10245846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).