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

C11H20O3 — CID 14238905

IUPAC(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCC[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C11H20O3/c1-4-5-6-7-9-10(8-12)14-11(2,3)13-9/h8-10H,4-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyYSLKOEAOCUWVEB-NXEZZACHSA-N
MW200.28 g/mol
LogP2.29
Rot. Bonds5

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

(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 14238905) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
PubChem CID14238905
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCC[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C11H20O3/c1-4-5-6-7-9-10(8-12)14-11(2,3)13-9/h8-10H,4-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyYSLKOEAOCUWVEB-NXEZZACHSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.29
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

(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71812938
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 25170830
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
(E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 11449729
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14283028

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde (CID 14238905) is (4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde is CCCCC[C@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is YSLKOEAOCUWVEB-NXEZZACHSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-5-6-7-9-10(8-12)14-11(2,3)13-9/h8-10H,4-7H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 200.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 14238905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).