8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal

C18H34O3 — CID 87856068

IUPAC8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal
SMILESCCCCCC(C)C1(CCCCCCCC=O)OCCO1
InChIInChI=1S/C18H34O3/c1-3-4-9-12-17(2)18(20-15-16-21-18)13-10-7-5-6-8-11-14-19/h14,17H,3-13,15-16H2,1-2H3
InChIKeyIGBZCYFHMOFMPY-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.88
Rot. Bonds13

About 8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal

8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal (PubChem CID 87856068) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal.

Molecular Properties

Compound Name8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal
PubChem CID87856068
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal
SMILESCCCCCC(C)C1(CCCCCCCC=O)OCCO1
InChIInChI=1S/C18H34O3/c1-3-4-9-12-17(2)18(20-15-16-21-18)13-10-7-5-6-8-11-14-19/h14,17H,3-13,15-16H2,1-2H3
InChIKeyIGBZCYFHMOFMPY-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.88
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

2-octyl-2-propan-2-yl-1,3-dioxolane
CID 89439846
2-decyl-2-propan-2-yl-1,3-dioxolane
CID 89439062
2-methylundecanal;tetradecanal
CID 87951053
2-methyldecanal;undecanal
CID 159845344
decanal;decane
CID 157361056
6-(2-methyl-1,3-dioxolan-2-yl)hexanal
CID 11052346
10-propan-2-ylnonadecanal
CID 167408636
5,9-dimethylhexadecanal
CID 123900450
(6R)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptanal
CID 11745985
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
decanal;dihydrochloride
CID 87616227

Frequently Asked Questions

What is the IUPAC name of 8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal?
The IUPAC name of 8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal (CID 87856068) is 8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal.
What is the SMILES notation for 8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal?
The canonical SMILES for 8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal is CCCCCC(C)C1(CCCCCCCC=O)OCCO1.
What is the InChIKey of 8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal?
The InChIKey is IGBZCYFHMOFMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-4-9-12-17(2)18(20-15-16-21-18)13-10-7-5-6-8-11-14-19/h14,17H,3-13,15-16H2,1-2H3.
What are the key properties of 8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal?
8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal has a molecular weight of 298.47 g/mol, XLogP of 4.88, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-heptan-2-yl-1,3-dioxolan-2-yl)octanal is sourced from PubChem (CID 87856068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).