(4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane

C19H32O3 — CID 70642772

IUPAC(4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@H](C#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC
InChIInChI=1S/C19H32O3/c1-6-8-9-10-11-14-17-18(22-19(3,4)21-17)15-12-13-16(7-2)20-5/h7,16-18H,2,6,8-11,14-15H2,1,3-5H3/t16-,17-,18-/m1/s1
InChIKeyHYSHQNXGTYSAFK-KZNAEPCWSA-N
MW308.46 g/mol
LogP4.46
Rot. Bonds9

About (4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane

(4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 70642772) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID70642772
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@H](C#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC
InChIInChI=1S/C19H32O3/c1-6-8-9-10-11-14-17-18(22-19(3,4)21-17)15-12-13-16(7-2)20-5/h7,16-18H,2,6,8-11,14-15H2,1,3-5H3/t16-,17-,18-/m1/s1
InChIKeyHYSHQNXGTYSAFK-KZNAEPCWSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane (CID 70642772) is (4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane is C=C[C@H](C#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC.
What is the InChIKey of (4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is HYSHQNXGTYSAFK-KZNAEPCWSA-N. The full InChI is InChI=1S/C19H32O3/c1-6-8-9-10-11-14-17-18(22-19(3,4)21-17)15-12-13-16(7-2)20-5/h7,16-18H,2,6,8-11,14-15H2,1,3-5H3/t16-,17-,18-/m1/s1.
What are the key properties of (4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane?
(4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 308.46 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 70642772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).