methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate

C17H24O4 — CID 11323799

IUPACmethyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C17H24O4/c1-4-8-15(17(19)20-3)16(18)13(2)11-21-12-14-9-6-5-7-10-14/h4-7,9-10,13,15-16,18H,1,8,11-12H2,2-3H3/t13-,15-,16-/m0/s1
InChIKeyNZXHZYMAOJEVBM-BPUTZDHNSA-N
MW292.37 g/mol
LogP2.57
Rot. Bonds9

About methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate

methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate (PubChem CID 11323799) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
PubChem CID11323799
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Namemethyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C17H24O4/c1-4-8-15(17(19)20-3)16(18)13(2)11-21-12-14-9-6-5-7-10-14/h4-7,9-10,13,15-16,18H,1,8,11-12H2,2-3H3/t13-,15-,16-/m0/s1
InChIKeyNZXHZYMAOJEVBM-BPUTZDHNSA-N
XLogP2.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
CID 67134578
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate
CID 10660019
methyl (2R,3R)-2-ethyl-4-methyl-3-(phenylmethoxymethyl)pent-4-enoate
CID 10492730
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate
CID 15122143
methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 102063928
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate (CID 11323799) is methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate is C=CC[C@H](C(=O)OC)[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate?
The InChIKey is NZXHZYMAOJEVBM-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-8-15(17(19)20-3)16(18)13(2)11-21-12-14-9-6-5-7-10-14/h4-7,9-10,13,15-16,18H,1,8,11-12H2,2-3H3/t13-,15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate?
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate has a molecular weight of 292.37 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate is sourced from PubChem (CID 11323799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).