(E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid

C18H26O5 — CID 70284967

IUPAC(E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid
SMILESC/C=C/CC[C@@H](OCC(OCC)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26O5/c1-3-5-7-12-16(18(19)20)22-14-17(21-4-2)23-13-15-10-8-6-9-11-15/h3,5-6,8-11,16-17H,4,7,12-14H2,1-2H3,(H,19,20)/b5-3+/t16-,17?/m1/s1
InChIKeyTUMXQEQAYXHFKF-VMIZESGLSA-N
MW322.40 g/mol
LogP3.39
Rot. Bonds12

About (E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid

(E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid (PubChem CID 70284967) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid
PubChem CID70284967
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid
SMILESC/C=C/CC[C@@H](OCC(OCC)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26O5/c1-3-5-7-12-16(18(19)20)22-14-17(21-4-2)23-13-15-10-8-6-9-11-15/h3,5-6,8-11,16-17H,4,7,12-14H2,1-2H3,(H,19,20)/b5-3+/t16-,17?/m1/s1
InChIKeyTUMXQEQAYXHFKF-VMIZESGLSA-N
XLogP3.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxy-2-phenylmethoxyethyl) benzoate
CID 67036825
2-phenylmethoxybutanoic acid
CID 11816388
2-ethoxy-2-phenylmethoxyethanol
CID 57263714
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
5,5-diethoxypent-1-enoxymethoxymethylbenzene
CID 162392535
4-(dibenzylamino)-2-ethoxybutanoic acid
CID 130158595
2-ethoxy-3-phenylpropanoic acid
CID 54403311
5-hydroxy-2-phenylmethoxypentanoic acid
CID 141073018
benzyl 2-ethylnon-7-enoate
CID 151050476
2-(2,2-diethoxyethoxy)butanedioic acid
CID 150684486
6,6-diethoxy-1-phenylhex-2-en-1-one
CID 154199193
benzyl (Z)-hept-5-enoate
CID 163975250

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid?
The IUPAC name of (E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid (CID 70284967) is (E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid.
What is the SMILES notation for (E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid?
The canonical SMILES for (E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid is C/C=C/CC[C@@H](OCC(OCC)OCc1ccccc1)C(=O)O.
What is the InChIKey of (E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid?
The InChIKey is TUMXQEQAYXHFKF-VMIZESGLSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-5-7-12-16(18(19)20)22-14-17(21-4-2)23-13-15-10-8-6-9-11-15/h3,5-6,8-11,16-17H,4,7,12-14H2,1-2H3,(H,19,20)/b5-3+/t16-,17?/m1/s1.
What are the key properties of (E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid?
(E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid has a molecular weight of 322.40 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-(2-ethoxy-2-phenylmethoxyethoxy)hept-5-enoic acid is sourced from PubChem (CID 70284967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).