(4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane

C13H22O2 — CID 10536443

IUPAC(4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane
SMILESC=CCCCC/C=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-9-10-12-11-14-13(2,3)15-12/h4,9-10,12H,1,5-8,11H2,2-3H3/b10-9-/t12-/m0/s1
InChIKeyXVVWTPPIMADPCC-PRDAAYKISA-N
MW210.32 g/mol
LogP3.44
Rot. Bonds6

About (4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane

(4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane (PubChem CID 10536443) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane
PubChem CID10536443
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane
SMILESC=CCCCC/C=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-9-10-12-11-14-13(2,3)15-12/h4,9-10,12H,1,5-8,11H2,2-3H3/b10-9-/t12-/m0/s1
InChIKeyXVVWTPPIMADPCC-PRDAAYKISA-N
XLogP3.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxolane
CID 21178132
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate
CID 71174193
(4R)-4-hex-5-enyl-2,2-dimethyl-1,3-dioxolane
CID 124562439
(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane
CID 72828688
(4S)-2,2-dimethyl-4-[(E)-5-phenylpent-1-enyl]-1,3-dioxolane
CID 11172648
2,2-dimethyl-4-oct-7-enyl-1,3-dioxolane
CID 66757263
[(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enyl]-trimethylsilane
CID 11275935
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-en-1-ol
CID 131235695
(4S)-4-[(1E,3E)-5-bromopenta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
CID 11242062
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12861744
1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-1-en-3-one
CID 71339409

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane?
The IUPAC name of (4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane (CID 10536443) is (4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane?
The canonical SMILES for (4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane is C=CCCCC/C=C\[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane?
The InChIKey is XVVWTPPIMADPCC-PRDAAYKISA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-6-7-8-9-10-12-11-14-13(2,3)15-12/h4,9-10,12H,1,5-8,11H2,2-3H3/b10-9-/t12-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane?
(4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane has a molecular weight of 210.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane is sourced from PubChem (CID 10536443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).