4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde

C11H18O3 — CID 174828507

IUPAC4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
SMILESC=C1OC(C=O)OC1CCCCCC
InChIInChI=1S/C11H18O3/c1-3-4-5-6-7-10-9(2)13-11(8-12)14-10/h8,10-11H,2-7H2,1H3
InChIKeyZWSGUNLLKBITBS-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.41
Rot. Bonds6

About 4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde

4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde (PubChem CID 174828507) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde.

Molecular Properties

Compound Name4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
PubChem CID174828507
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
SMILESC=C1OC(C=O)OC1CCCCCC
InChIInChI=1S/C11H18O3/c1-3-4-5-6-7-10-9(2)13-11(8-12)14-10/h8,10-11H,2-7H2,1H3
InChIKeyZWSGUNLLKBITBS-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
3-(3-pentyloxiran-2-ylidene)propanal
CID 54446169
8-(3-octyloxiran-2-yl)octanal
CID 87656072
(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
(2-heptyl-4-methylideneoxetan-3-yl)-trimethylsilane
CID 102130501
4-methylidene-3-octylisochromen-1-one
CID 10826080
[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate
CID 89308269
(1E)-1-[(5S)-5-butyl-4-methylidene-1,3-oxazolidin-2-ylidene]undecan-2-one
CID 134302310
(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one
CID 122606318
(2R)-3,4-difluoro-2-heptyl-2H-furan-5-one
CID 125489263

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde?
The IUPAC name of 4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde (CID 174828507) is 4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde.
What is the SMILES notation for 4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde?
The canonical SMILES for 4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde is C=C1OC(C=O)OC1CCCCCC.
What is the InChIKey of 4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde?
The InChIKey is ZWSGUNLLKBITBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-6-7-10-9(2)13-11(8-12)14-10/h8,10-11H,2-7H2,1H3.
What are the key properties of 4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde?
4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde has a molecular weight of 198.26 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde is sourced from PubChem (CID 174828507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).