(4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane

C16H30O2 — CID 10538904

IUPAC(4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCC/C=C\CC[C@H]1OC(C)(C)O[C@@H]1CCCC
InChIInChI=1S/C16H30O2/c1-5-7-9-10-11-13-15-14(12-8-6-2)17-16(3,4)18-15/h9-10,14-15H,5-8,11-13H2,1-4H3/b10-9-/t14-,15-/m1/s1
InChIKeyXXXWUBBHYGZQJB-KMUBWGIJSA-N
MW254.41 g/mol
LogP4.83
Rot. Bonds8

About (4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane

(4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10538904) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10538904
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCC/C=C\CC[C@H]1OC(C)(C)O[C@@H]1CCCC
InChIInChI=1S/C16H30O2/c1-5-7-9-10-11-13-15-14(12-8-6-2)17-16(3,4)18-15/h9-10,14-15H,5-8,11-13H2,1-4H3/b10-9-/t14-,15-/m1/s1
InChIKeyXXXWUBBHYGZQJB-KMUBWGIJSA-N
XLogP4.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-but-3-enyl-5-butyl-2,2-dimethyl-1,3-dioxolane
CID 10536522
3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 11101436
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one
CID 10770098
(5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one
CID 10717884
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
(4R,5R)-4-decyl-5-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 10967466
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane
CID 146188784
4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one
CID 11802338

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane (CID 10538904) is (4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane is CCC/C=C\CC[C@H]1OC(C)(C)O[C@@H]1CCCC.
What is the InChIKey of (4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is XXXWUBBHYGZQJB-KMUBWGIJSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-7-9-10-11-13-15-14(12-8-6-2)17-16(3,4)18-15/h9-10,14-15H,5-8,11-13H2,1-4H3/b10-9-/t14-,15-/m1/s1.
What are the key properties of (4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane?
(4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 254.41 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-butyl-5-[(Z)-hept-3-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10538904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).