(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid

C17H24O3 — CID 101237570

IUPAC(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
SMILESC=CC(C)(C)[C@H](CCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24O3/c1-4-17(2,3)15(16(18)19)11-8-12-20-13-14-9-6-5-7-10-14/h4-7,9-10,15H,1,8,11-13H2,2-3H3,(H,18,19)/t15-/m1/s1
InChIKeyRDWBHMCKORZUSF-OAHLLOKOSA-N
MW276.38 g/mol
LogP3.90
Rot. Bonds9

About (2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid

(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid (PubChem CID 101237570) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
PubChem CID101237570
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
SMILESC=CC(C)(C)[C@H](CCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24O3/c1-4-17(2,3)15(16(18)19)11-8-12-20-13-14-9-6-5-7-10-14/h4-7,9-10,15H,1,8,11-13H2,2-3H3,(H,18,19)/t15-/m1/s1
InChIKeyRDWBHMCKORZUSF-OAHLLOKOSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
3-methyl-18-phenylmethoxyoctadec-1-en-3-ol
CID 15606204
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
tert-butyl-diphenyl-[(3R)-6-phenylmethoxyhex-1-en-3-yl]oxysilane
CID 134833176
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
(4S)-1-phenylmethoxynon-8-en-4-ol
CID 71377063
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
(7R)-10-phenylmethoxy-7-triethylsilyloxydec-1-en-3-one
CID 71681283
ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate
CID 102457430

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid (CID 101237570) is (2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid is C=CC(C)(C)[C@H](CCCOCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid?
The InChIKey is RDWBHMCKORZUSF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-17(2,3)15(16(18)19)11-8-12-20-13-14-9-6-5-7-10-14/h4-7,9-10,15H,1,8,11-13H2,2-3H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid?
(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid is sourced from PubChem (CID 101237570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).