(4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane

C19H32O2 — CID 11119906

IUPAC(4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCC[C@@H]1OC(C)(C)O[C@H]1CCC1=CCCC=C1
InChIInChI=1S/C19H32O2/c1-4-5-6-10-13-17-18(21-19(2,3)20-17)15-14-16-11-8-7-9-12-16/h8,11-12,17-18H,4-7,9-10,13-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyKRTMDRAPMQWWKY-ROUUACIJSA-N
MW292.46 g/mol
LogP5.53
Rot. Bonds8

About (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 11119906) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane
PubChem CID11119906
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCC[C@@H]1OC(C)(C)O[C@H]1CCC1=CCCC=C1
InChIInChI=1S/C19H32O2/c1-4-5-6-10-13-17-18(21-19(2,3)20-17)15-14-16-11-8-7-9-12-16/h8,11-12,17-18H,4-7,9-10,13-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyKRTMDRAPMQWWKY-ROUUACIJSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

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
2-(14-butoxytetradecyl)cyclohexa-1,3-diene
CID 145255742
(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
CID 11761237
CID 145359118
CID 145359118
3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
CID 10604506
2-butyl-4-(cyclohexa-1,5-dien-1-ylmethyl)-5,5-diethyl-1,3-oxazolidine
CID 143836544
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
2-heptadecylcyclopenta-1,3-diene
CID 91156945
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane (CID 11119906) is (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane is CCCCCC[C@@H]1OC(C)(C)O[C@H]1CCC1=CCCC=C1.
What is the InChIKey of (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is KRTMDRAPMQWWKY-ROUUACIJSA-N. The full InChI is InChI=1S/C19H32O2/c1-4-5-6-10-13-17-18(21-19(2,3)20-17)15-14-16-11-8-7-9-12-16/h8,11-12,17-18H,4-7,9-10,13-15H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane?
(4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 292.46 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2-cyclohexa-1,5-dien-1-ylethyl)-5-hexyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11119906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).