(3S)-3-methyl-5-(oxan-2-yloxy)pentanal

C11H20O3 — CID 56599825

IUPAC(3S)-3-methyl-5-(oxan-2-yloxy)pentanal
SMILESC[C@H](CC=O)CCOC1CCCCO1
InChIInChI=1S/C11H20O3/c1-10(5-7-12)6-9-14-11-4-2-3-8-13-11/h7,10-11H,2-6,8-9H2,1H3/t10-,11?/m1/s1
InChIKeyGKOYIGWZEGXHMI-NFJWQWPMSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds6

About (3S)-3-methyl-5-(oxan-2-yloxy)pentanal

(3S)-3-methyl-5-(oxan-2-yloxy)pentanal (PubChem CID 56599825) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3S)-3-methyl-5-(oxan-2-yloxy)pentanal.

Molecular Properties

Compound Name(3S)-3-methyl-5-(oxan-2-yloxy)pentanal
PubChem CID56599825
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3S)-3-methyl-5-(oxan-2-yloxy)pentanal
SMILESC[C@H](CC=O)CCOC1CCCCO1
InChIInChI=1S/C11H20O3/c1-10(5-7-12)6-9-14-11-4-2-3-8-13-11/h7,10-11H,2-6,8-9H2,1H3/t10-,11?/m1/s1
InChIKeyGKOYIGWZEGXHMI-NFJWQWPMSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Tetrahydro-2H-pyran-2-yloxy)pentanal
CID 558897
3,5-Dimethyl-6-(tetrahydro-2h-pyran-2-yloxy)hexanal
CID 72789867
(2S,3S)-2-methyl-3-tetrahydropyranyloxybutyraldehyde
CID 11229211
2-Methyl-3-tetrahydropyranoxybutanal
CID 72760562
101153-83-7
CID 13689595
(2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal
CID 10821915
(2R)-2-methyl-5-(oxan-2-yloxy)pentanal
CID 13869852
3,3-Dimethyl-5-(oxan-2-yloxy)pentanal
CID 14617529
4,4-dimethyl-5-(tetrahydro-2H-pyran-2-yloxy)pentanal
CID 14059378
(5S)-5-methyl-6-(oxan-2-yloxy)hexanal
CID 15020259
(4-Methyloxan-2-yl) pentanoate
CID 21643377
(4-Methyloxan-2-yl) butanoate
CID 22161066

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-5-(oxan-2-yloxy)pentanal?
The IUPAC name of (3S)-3-methyl-5-(oxan-2-yloxy)pentanal (CID 56599825) is (3S)-3-methyl-5-(oxan-2-yloxy)pentanal.
What is the SMILES notation for (3S)-3-methyl-5-(oxan-2-yloxy)pentanal?
The canonical SMILES for (3S)-3-methyl-5-(oxan-2-yloxy)pentanal is C[C@H](CC=O)CCOC1CCCCO1.
What is the InChIKey of (3S)-3-methyl-5-(oxan-2-yloxy)pentanal?
The InChIKey is GKOYIGWZEGXHMI-NFJWQWPMSA-N. The full InChI is InChI=1S/C11H20O3/c1-10(5-7-12)6-9-14-11-4-2-3-8-13-11/h7,10-11H,2-6,8-9H2,1H3/t10-,11?/m1/s1.
What are the key properties of (3S)-3-methyl-5-(oxan-2-yloxy)pentanal?
(3S)-3-methyl-5-(oxan-2-yloxy)pentanal has a molecular weight of 200.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-5-(oxan-2-yloxy)pentanal is sourced from PubChem (CID 56599825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).