(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal

C15H22O3 — CID 11139553

IUPAC(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal
SMILESC[C@@H](COCOCc1ccccc1)C[C@H](C)C=O
InChIInChI=1S/C15H22O3/c1-13(9-16)8-14(2)10-17-12-18-11-15-6-4-3-5-7-15/h3-7,9,13-14H,8,10-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyIZQUXKYDDBEYJW-UONOGXRCSA-N
MW250.34 g/mol
LogP3.04
Rot. Bonds9

About (2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal

(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal (PubChem CID 11139553) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal.

Molecular Properties

Compound Name(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal
PubChem CID11139553
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal
SMILESC[C@@H](COCOCc1ccccc1)C[C@H](C)C=O
InChIInChI=1S/C15H22O3/c1-13(9-16)8-14(2)10-17-12-18-11-15-6-4-3-5-7-15/h3-7,9,13-14H,8,10-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyIZQUXKYDDBEYJW-UONOGXRCSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.04
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
CID 134854729
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
(E,4R)-4-methyl-5-(phenylmethoxymethoxy)pent-2-en-1-ol
CID 11806633
6-methyl-7-phenylmethoxyhept-2-en-4-ol
CID 57213229
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal?
The IUPAC name of (2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal (CID 11139553) is (2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal.
What is the SMILES notation for (2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal?
The canonical SMILES for (2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal is C[C@@H](COCOCc1ccccc1)C[C@H](C)C=O.
What is the InChIKey of (2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal?
The InChIKey is IZQUXKYDDBEYJW-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22O3/c1-13(9-16)8-14(2)10-17-12-18-11-15-6-4-3-5-7-15/h3-7,9,13-14H,8,10-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal?
(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal has a molecular weight of 250.34 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal is sourced from PubChem (CID 11139553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).