(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde

C20H38O3 — CID 10449085

IUPAC(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C20H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19(17-21)23-20(2,3)22-18/h17-19H,4-16H2,1-3H3/t18-,19+/m1/s1
InChIKeyQIVCWEQHFYQQLH-MOPGFXCFSA-N
MW326.52 g/mol
LogP5.80
Rot. Bonds14

About (4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde

(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 10449085) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde
PubChem CID10449085
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C20H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19(17-21)23-20(2,3)22-18/h17-19H,4-16H2,1-3H3/t18-,19+/m1/s1
InChIKeyQIVCWEQHFYQQLH-MOPGFXCFSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.80
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

(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
CID 11119635
13-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]tridecanal
CID 101891752
1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 121224825
2-Hexadecanone, 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-
CID 537250
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-2-heptadecanone
CID 538731
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)nonadecan-2-one
CID 10905066
2-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11276253
1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one
CID 11602827
1-[(4R,5R)-5-decanoyl-2,2-dimethyl-1,3-dioxolan-4-yl]decan-1-one
CID 15384969
2-Methoxy-2-methyl-5-undecyloxolan-3-one
CID 85405640
(S)-3-(2-methoxyprop-2-oxy)tetradecanal
CID 10518344
2,2-Dimethyl-5-propyl-1,3-dioxolane-4-carbaldehyde
CID 12245834

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde (CID 10449085) is (4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is QIVCWEQHFYQQLH-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19(17-21)23-20(2,3)22-18/h17-19H,4-16H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde?
(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 326.52 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 10449085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).