(4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane

C22H40O3 — CID 11473635

IUPAC(4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane
SMILESC=CC[C@](CCCCCCCCC)(OCC(=C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H40O3/c1-7-9-10-11-12-13-14-16-22(15-8-2,24-17-19(3)4)20-18-23-21(5,6)25-20/h8,20H,2-3,7,9-18H2,1,4-6H3/t20-,22-/m1/s1
InChIKeyXAAMUHSHGQWZTN-IFMALSPDSA-N
MW352.56 g/mol
LogP6.19
Rot. Bonds14

About (4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane

(4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane (PubChem CID 11473635) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane
PubChem CID11473635
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name(4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane
SMILESC=CC[C@](CCCCCCCCC)(OCC(=C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H40O3/c1-7-9-10-11-12-13-14-16-22(15-8-2,24-17-19(3)4)20-18-23-21(5,6)25-20/h8,20H,2-3,7,9-18H2,1,4-6H3/t20-,22-/m1/s1
InChIKeyXAAMUHSHGQWZTN-IFMALSPDSA-N
XLogP6.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.19
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'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane?
The IUPAC name of (4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane (CID 11473635) is (4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane.
What is the SMILES notation for (4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane?
The canonical SMILES for (4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane is C=CC[C@](CCCCCCCCC)(OCC(=C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane?
The InChIKey is XAAMUHSHGQWZTN-IFMALSPDSA-N. The full InChI is InChI=1S/C22H40O3/c1-7-9-10-11-12-13-14-16-22(15-8-2,24-17-19(3)4)20-18-23-21(5,6)25-20/h8,20H,2-3,7,9-18H2,1,4-6H3/t20-,22-/m1/s1.
What are the key properties of (4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane?
(4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane has a molecular weight of 352.56 g/mol, XLogP of 6.19, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-4-[(4S)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane is sourced from PubChem (CID 11473635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).