(2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde

C14H26O3 — CID 10999202

IUPAC(2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde
SMILESCCCCC[C@@H]1OC(OCCCC)C[C@H]1C=O
InChIInChI=1S/C14H26O3/c1-3-5-7-8-13-12(11-15)10-14(17-13)16-9-6-4-2/h11-14H,3-10H2,1-2H3/t12-,13-,14?/m0/s1
InChIKeyGQTGACBOVIBYNM-RFHHWMCGSA-N
MW242.36 g/mol
LogP3.31
Rot. Bonds9

About (2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde

(2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde (PubChem CID 10999202) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde
PubChem CID10999202
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde
SMILESCCCCC[C@@H]1OC(OCCCC)C[C@H]1C=O
InChIInChI=1S/C14H26O3/c1-3-5-7-8-13-12(11-15)10-14(17-13)16-9-6-4-2/h11-14H,3-10H2,1-2H3/t12-,13-,14?/m0/s1
InChIKeyGQTGACBOVIBYNM-RFHHWMCGSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.31
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-Ethyl-5-methoxyoxolane-3-carbaldehyde
CID 14437435
3-Formyl-2-methoxy-1,6-dioxaspiro[4.4]nonane
CID 15653727
(2S,3S)-2-butyl-3-(methoxymethoxy)heptanal
CID 139263532
2,5-Diethyl-2,5-dimethoxyoxolane-3-carbaldehyde
CID 21667205
1-Ethoxyethyl 2,5-diethyloxolane-3-carboxylate
CID 23522006
5-Ethyl-2-methoxyoxolane-3-carbaldehyde
CID 54166474
methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate
CID 88808660
2-(Methoxymethoxy)cyclononane-1-carbaldehyde
CID 117617949
2-[5-(5-Ethoxyoxolan-2-yl)oxypentyl]butanedial
CID 124001357
1-(1,3-Dioxolan-2-yl)-3-methylnonan-2-one
CID 130457669
5-Butyloxolane-3-carbaldehyde
CID 169931314
methyl (2S,3R)-5-methoxy-2-pentyloxolane-3-carboxylate
CID 10704638

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde?
The IUPAC name of (2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde (CID 10999202) is (2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde.
What is the SMILES notation for (2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde?
The canonical SMILES for (2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde is CCCCC[C@@H]1OC(OCCCC)C[C@H]1C=O.
What is the InChIKey of (2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde?
The InChIKey is GQTGACBOVIBYNM-RFHHWMCGSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-5-7-8-13-12(11-15)10-14(17-13)16-9-6-4-2/h11-14H,3-10H2,1-2H3/t12-,13-,14?/m0/s1.
What are the key properties of (2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde?
(2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde has a molecular weight of 242.36 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-butoxy-2-pentyloxolane-3-carbaldehyde is sourced from PubChem (CID 10999202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).