diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate

C23H34O5 — CID 10475514

IUPACdiethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate
SMILESC=CC[C@@H](CCCCOCc1ccccc1)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H34O5/c1-4-12-19(17-21(22(24)27-5-2)23(25)28-6-3)13-10-11-16-26-18-20-14-8-7-9-15-20/h4,7-9,14-15,19,21H,1,5-6,10-13,16-18H2,2-3H3/t19-/m0/s1
InChIKeyQIQNVWAVZMSLOD-IBGZPJMESA-N
MW390.52 g/mol
LogP4.70
Rot. Bonds15

About diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate

diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate (PubChem CID 10475514) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate
PubChem CID10475514
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namediethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate
SMILESC=CC[C@@H](CCCCOCc1ccccc1)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H34O5/c1-4-12-19(17-21(22(24)27-5-2)23(25)28-6-3)13-10-11-16-26-18-20-14-8-7-9-15-20/h4,7-9,14-15,19,21H,1,5-6,10-13,16-18H2,2-3H3/t19-/m0/s1
InChIKeyQIQNVWAVZMSLOD-IBGZPJMESA-N
XLogP4.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
4-(bromomethyl)hept-6-enoxymethylbenzene
CID 131093267
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate
CID 102262678
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329
ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate
CID 102457430
[(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol
CID 163839526
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
ethyl N-[(2S)-2-benzylpent-4-enyl]carbamate
CID 125470309
acetic acid;butoxymethylbenzene
CID 139463153

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate?
The IUPAC name of diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate (CID 10475514) is diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate?
The canonical SMILES for diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate is C=CC[C@@H](CCCCOCc1ccccc1)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate?
The InChIKey is QIQNVWAVZMSLOD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34O5/c1-4-12-19(17-21(22(24)27-5-2)23(25)28-6-3)13-10-11-16-26-18-20-14-8-7-9-15-20/h4,7-9,14-15,19,21H,1,5-6,10-13,16-18H2,2-3H3/t19-/m0/s1.
What are the key properties of diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate?
diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate has a molecular weight of 390.52 g/mol, XLogP of 4.70, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate is sourced from PubChem (CID 10475514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).